1-Ethyl-2-pyrrolecarboxaldehyde
PubChem CID: 579338
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| Compound Synonyms | 1-Ethyl-1H-pyrrole-2-carbaldehyde, 2167-14-8, 1-ethylpyrrole-2-carbaldehyde, 1H-Pyrrole-2-carboxaldehyde, 1-ethyl-, 1-Ethyl-1H-pyrrole-2-carboxaldehyde, 1-Ethyl-2-formylpyrrole, Tea pyrrole, 1-Ethyl-2-pyrrolecarboxaldehyde, 1-Ethylpyrrole-2-aldehyde, UNII-51J1CE738Y, 1-Ethyl-2-formyl-1H-pyrrole, FEMA No. 4317, N-ETHYL-2-FORMYLPYRROLE, N-Ethylpyrrole-2-carboxaldehyde, 51J1CE738Y, Pyrrole-2-carboxaldehyde, 1-ethyl-, 1-Ethyl-1H-pyrrole-2-carboxyaldehyde, DTXSID80176055, 1-ETHYLPYRROLE-2-CARBOXALDEHYDE, 1-ETHYL-2-PYRROLECARBOXALDEHYDE [FHFI], MFCD11909543, 1-ethyl-2-formyl pyrrole, 1-ethyl pyrrole-2-aldehyde, SCHEMBL5403668, DTXCID6098546, 1-ethyl pyrrole-2-carboxaldehyde, 1-ethyl-2-pyrrole carboxaldehyde, CHEBI:173336, 1-Ethyl-1H-pyrrole-2-carbaldehyde #, AKOS000113863, CS-W004653, SB62297, BS-28117, DA-43232, E1416, NS00121172, EN300-96449, D77671, Q27260900, F8882-1823, Z425487130, 639-017-9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 22.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Pyrrole alkaloids |
| Deep Smiles | O=Cccccn5CC |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Description | It is used as a food additive |
| Scaffold Graph Node Level | C1CCNC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 103.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-ethylpyrrole-2-carbaldehyde |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.8 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H9NO |
| Scaffold Graph Node Bond Level | c1cc[nH]c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DVLGEHCERRWDIX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -2.384 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.854 |
| Synonyms | 1-Ethyl-1H-pyrrole-2-carbaldehyde, 1-Ethyl-1H-pyrrole-2-carboxaldehyde, 1-ethyl-1H-pyrrole-2-carboxyaldehyde, 1-ethyl-2-formyl-1H-pyrrole, 1-ethyl-2-formylpyrrole, 1H-Pyrrole-2-carboxaldehyde, 1-ethyl-, 1-Ethyl-1H-pyrrole-2-carboxyaldehyde, 1-Ethyl-2-formyl-1H-pyrrole, 1-Ethyl-2-formylpyrrole, 1-ethyl-1h-pyrrole-2-carboxaldehyde |
| Esol Class | Very soluble |
| Functional Groups | cC=O, cn(c)C |
| Compound Name | 1-Ethyl-2-pyrrolecarboxaldehyde |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 123.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 123.068 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 123.15 |
| 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 | -1.3614721111111108 |
| Inchi | InChI=1S/C7H9NO/c1-2-8-5-3-4-7(8)6-9/h3-6H,2H2,1H3 |
| Smiles | CCN1C=CC=C1C=O |
| Nring | 5.0 |
| 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 Camellia Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3385 - 2. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all