1-Methyl-1H-pyrrole-2-carboxaldehyde
PubChem CID: 14504
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| Compound Synonyms | 1192-58-1, 1-Methyl-1H-pyrrole-2-carbaldehyde, 1-Methylpyrrole-2-carboxaldehyde, N-Methylpyrrole-2-carboxaldehyde, 1-Methylpyrrole-2-carbaldehyde, N-Methyl-2-pyrrolecarboxaldehyde, 1-Methyl-2-pyrrolecarboxaldehyde, 1H-Pyrrole-2-carboxaldehyde, 1-methyl-, 1-Methyl-1H-pyrrole-2-carboxaldehyde, 2-Formyl-1-methylpyrrole, UNII-M0HYH3D7SX, 1-Methyl-2-formylpyrrole, M0HYH3D7SX, EINECS 214-755-0, MFCD00003087, NSC 72386, N-methylpyrrole-2-carbaldehyde, BRN 0107811, 1-Methylformylpyrrole, NSC-72386, 1-Methyl-2-pyrrolaldehyde, N-Methylpyrrole-2-aldehyde, FEMA NO. 4332, N-METHYL-2-FORMYLPYRROLE, 1-methylpyrrole-2-carboxyaldehyde, DTXSID20152338, 1-methyl pyrrole-2-carboxaldehyde, 1-Methyl-Pyrrole-2-carboxaldehyde, N-Methylpyrrole-2-carboxy aldehyde, 5-21-07-00177 (Beilstein Handbook Reference), Pyrrole-2-carboxaldehyde, 1-methyl-, 1-METHYL-1H-PYRROLE-2-CARBOXALDEHYDE [FHFI], 1H-Pyrrolecarboxaldehyde, 1-methyl-, 1-Methylpyrrole-2-aldehyde, 1-methylpyrrol-2-carbaldehyde, NSC72386, 1-methyl-2-formyl pyrrole, 2-formyl-1-methyl pyrrole, WLN: T5NJ A1 BVH, SCHEMBL260478, 1methyl-2-pyrrolecarboxaldehyde, N-methylpyrrol-2-carboxaldehyde, 1-methyl pyrrole-2-carbaldehyde, CHEMBL2229659, DTXCID2074829, methyl-1H-pyrrole-2-carbaldehyde, CHEBI:193607, 1-methyl-1H-pyrrol-2-carbaldehyde, BBL001423, STK802640, 1-methyl-1h-pyrrole-2-carboxyaldehyde, AKOS000113751, CS-W021362, DS-1305, SB62009, N-Methyl-2-pyrrolecarboxaldehyde, 98%, SY011360, M1119, NS00021555, EN300-20969, P15926, N-Methyl-2-pyrrolecarboxaldehyde, analytical standard, Q27283313, F2190-0578, Z104485562, 1-Methyl-2-pyrrolecarboxaldehyde, N-methyl-1H-pyrrole-2-carbaldehyde |
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| 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=Cccccn5C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Maillard product |
| Scaffold Graph Node Level | C1CCNC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 92.5 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9UPN9, O15164 |
| Iupac Name | 1-methylpyrrole-2-carbaldehyde |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.5 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H7NO |
| Scaffold Graph Node Bond Level | c1cc[nH]c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OUKQTRFCDKSEPL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -1.044 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.082 |
| Synonyms | 1-Methyl-1H-pyrrole-2-carbaldehyde, 1-Methyl-1H-pyrrole-2-carboxaldehyde, 1-Methyl-2-formylpyrrole, 1-Methyl-2-pyrrolaldehyde, 1-Methyl-2-pyrrolecarboxaldehyde, 1-Methyl-pyrrole-2-carboxaldehyde, 1-methylformylpyrrole, 1-Methylpyrrole-2-carbaldehyde, 1-Methylpyrrole-2-carboxaldehyde, 1-methylpyrrole-2-carboxyaldehyde, 1H-Pyrrole-2-carboxaldehyde, 1-methyl-, 2-Formyl-1-methylpyrrole, N-Methyl-2-formylpyrrole, N-Methyl-2-pyrrolecarboxaldehyde, N-Methylpyrrole-2-aldehyde, N-Methylpyrrole-2-carboxaldehyde, N-methylpyrrole-2-carboxy aldehyde, Pyrrole-2-carboxaldehyde, 1-methyl-, 1-Methylformylpyrrole, 1-Methylpyrrole-2-carboxyaldehyde, N-Methylpyrrole-2-carboxy aldehyde, 1-methyc2-pyrrolecarboxaldehyde, 1-methyl-2-formyl-pyrrole |
| Esol Class | Very soluble |
| Functional Groups | cC=O, cn(c)C |
| Compound Name | 1-Methyl-1H-pyrrole-2-carboxaldehyde |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 109.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 109.053 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 109.13 |
| 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 | -1.2028936 |
| Inchi | InChI=1S/C6H7NO/c1-7-4-2-3-6(7)5-8/h2-5H,1H3 |
| Smiles | CN1C=CC=C1C=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 Capparis Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279