Pyrrole-2-carboxaldehyde
PubChem CID: 13854
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| Compound Synonyms | 1H-Pyrrole-2-carbaldehyde, PYRROLE-2-CARBOXALDEHYDE, 1003-29-8, 2-Formylpyrrole, 1H-Pyrrole-2-carboxaldehyde, Pyrrole-2-aldehyde, 2-Pyrrolecarbaldehyde, 2-Pyrrolecarboxaldehyde, 254729-95-8, Pyrrole-2-carbaldehyde, 2-Pyrrolylcarboxaldehyde, 2-Pyrrolaldehyde, alpha-Pyrrolaldehyde, 2-Pyrrolcarbaldehyde, Pyrrol-2-carboxaldehyde, MFCD00005217, 2-carboxaldehyde-1H-pyrrole, 1H-pyrrole-2-carboxyaldehyde, CHEBI:59978, 1-Pyrrole-2-carboxaldehyde, UNII-068TSM6S6P, NSC 66394, NSC 112885, 068TSM6S6P, pyrrole-2-formaldehyde, EINECS 213-705-5, NSC-66394, NSC-112885, 1(H)-pyrrole carboxaldehyde, AI3-35104, DTXSID3061392, Pyrrole-2-carboxaldehyde (8CI), 1H-Pyrrole-2-carboxaldehyde,radical ion(1-) (9CI), 1H-Pyrrolecarboxaldehyde, pyrrole carboxaldehyde, 2formylpyrrole, formyl-pyrrole, pyrrole aldehyde, a-Pyrrolaldehyde, Pyrrole2aldehyde, 2-Formyl-pyrrole, 2-pyrrolaldehyde, , pyrrol-2-aldehyde, 2-pyrrole aldehyde, 2Pyrrolecarbaldehyde, Pyrrole2carbaldehyde, pyrrole-carboxaldehyde, 2-pyrrolcarboxaldehyde, pyrrol-2-carbaldehyde, 2Pyrrolylcarboxaldehyde, 2-pyrrole carbaldehyde, .alpha.-Pyrrolaldehyde, 1HPyrrole2carboxaldehyde, 2-pyrrole carboxaldehyde, pyrrole 2-carboxaldehyde, Epitope ID:136032, 1H-Pyrrole-2-carbaldehyde #, 1( H)-Pyrrole carboxaldehyde, CHEMBL2229658, DTXCID6032512, Pyrrole-2-carboxaldehyde, 98%, BCP13856, CS-D0925, NSC66394, STR01055, NSC112885, STK320567, AKOS000120434, AB00388, AC-4316, FP07114, PS-9355, SB62018, BP-10720, HY-77817, SY001497, DB-030991, NS00021428, P1246, EN300-20526, AE-508/40279457, BRD-K20608729-001-01-9, Q27127003, F0001-2423, Z104478580, 1H-Pyrrole-2-carboxaldehyde, 2-Pyrrolecarbaldehyde, 2-Formylpyrrole |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 32.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Pyrrole alkaloids |
| Deep Smiles | O=Ccccc[nH]5 |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Constituent of numerous plant subspecies including tea, coffee and various legumes. 1H-Pyrrole-2-carboxaldehyde is found in tea, coffee and coffee products, and pulses. |
| Scaffold Graph Node Level | C1CCNC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 72.5 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9L4Q3, P31648 |
| Iupac Name | 1H-pyrrole-2-carbaldehyde |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.6 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H5NO |
| Scaffold Graph Node Bond Level | c1cc[nH]c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZSKGQVFRTSEPJT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -0.903 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 0.754 |
| Synonyms | &alpha, -pyrrolaldehyde, 1-Pyrrole-2-carboxaldehyde, 1( H)-pyrrole carboxaldehyde, 1(H)-Pyrrole carboxaldehyde, 1H-Pyrrole-2-carbaldehyde, 1H-pyrrole-2-carboxyaldehyde, 2-carboxaldehyde-1H-pyrrole, 2-Formylpyrrole, 2-Pyrrolaldehyde, 2-Pyrrolcarbaldehyde, 2-Pyrrolecarbaldehyde, 2-Pyrrolecarboxaldehyde, 2-Pyrrolylcarboxaldehyde, a-Pyrrolaldehyde, alpha-Pyrrolaldehyde, Pyrrol-2-carboxaldehyde, Pyrrole-2-aldehyde, Pyrrole-2-carbaldehyde, Pyrrole-2-carboxaldehyde, Pyrrole-2-carboxaldehyde (8CI), α-pyrrolaldehyde, 1H-Pyrrole-2-carboxyaldehyde, 2-Carboxaldehyde-1H-pyrrole, 2-Pyrrole aldehyde, Α-pyrrolaldehyde, 1( H)-Pyrrole carboxaldehyde, Pyrrole-2-carboxaldehyde (8ci), 1H-Pyrrole-2-carboxaldehyde, 2-formylpyrrole, pyrrole-2-carboxaldehyde |
| Esol Class | Very soluble |
| Functional Groups | cC=O, c[nH]c |
| Compound Name | Pyrrole-2-carboxaldehyde |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 95.0371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 95.0371 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 95.1 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.2134976285714285 |
| Inchi | InChI=1S/C5H5NO/c7-4-5-2-1-3-6-5/h1-4,6H |
| Smiles | C1=CNC(=C1)C=O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Aryl-aldehydes |
| Np Classifier Superclass | Proline alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Campsis Grandiflora (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730040304 - 6. Outgoing r'ship
FOUND_INto/from Capparis Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Colocasia Esculenta (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700849 - 8. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Polygala Senega (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100408 - 10. Outgoing r'ship
FOUND_INto/from Tamarindus Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700886 - 11. Outgoing r'ship
FOUND_INto/from Typha Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all