2-Methylpyrrole
PubChem CID: 12489
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| Compound Synonyms | 2-Methyl-1H-pyrrole, 636-41-9, 2-METHYLPYRROLE, 1H-Pyrrole, 2-methyl-, Pyrrole, 2-methyl-, alpha-Methylpyrrole, 2-Methylpyrolle, .alpha.-Methylpyrrole, EINECS 211-255-4, MFCD02822910, NSC 81346, NSC-81346, 486RY4814O, DTXSID70212976, 2-Methyl-1H-pyrrole, NSC 81346, alpha-Methylpyrrole, a-Methylpyrrole, UNII-486RY4814O, 2-Methyl pyrrole, 2-Methyl-Pyrrole, (2-pyrryl)methane, NSC81346, alpha -methylpyrrole, 2-methyl-1H-pyrazole, 2-Methyl-1H-pyrrole #, Pyrrole, 2-methyl-(8CI), Pyrrole, 2-methyl- (8CI), 1H-Pyrrole, 2-methyl-(9CI), DTXCID00135467, CHEBI:193616, 1H-Pyrrole, 2-methyl- (9CI), AKOS006221233, AB12705, CS-W011360, DA-25958, FM139593, SY004787, NS00022598, EN300-49636, Q27259111, Z594218440, InChI=1/C5H7N/c1-5-3-2-4-6-5/h2-4,6H,1H, 211-255-4 |
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| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 15.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | Ccccc[nH]5 |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Pyrroles |
| Description | Maillard product |
| Scaffold Graph Node Level | C1CCNC1 |
| Classyfire Subclass | Substituted pyrroles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 43.2 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-1H-pyrrole |
| Class | Pyrroles |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.1 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Substituted pyrroles |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H7N |
| Scaffold Graph Node Bond Level | c1cc[nH]c1 |
| Inchi Key | TVCXVUHHCUYLGX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| State | Liquid |
| Synonyms | &alpha, -methylpyrrole, 1H-Pyrrole, 2-methyl-, 1H-Pyrrole, 2-methyl- (9CI), 2-Methyl-1H-pyrrole, 2-Methyl-pyrrole, 2-Methylpyrolle, alpha -Methylpyrrole, Alpha-methylpyrrole, Pyrrole, 2-methyl-, Pyrrole, 2-methyl- (8CI), 1H-Pyrrole, 2-methyl- (9ci), alpha-Methylpyrrole, Pyrrole, 2-methyl- (8ci), 2-methylpyrrole |
| Substituent Name | Substituted pyrrole, Heteroaromatic compound, Azacycle, Hydrocarbon derivative, Organonitrogen compound, Aromatic heteromonocyclic compound |
| Esol Class | Very soluble |
| Functional Groups | c[nH]c |
| Compound Name | 2-Methylpyrrole |
| Kingdom | Organic compounds |
| Exact Mass | 81.0578 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 81.0578 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 81.12 |
| 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 |
| Inchi | InChI=1S/C5H7N/c1-5-3-2-4-6-5/h2-4,6H,1H3 |
| Smiles | CC1=CC=CN1 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Substituted pyrroles |
| Np Classifier Superclass | Nicotinic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1477