1-Methylpyrrole
PubChem CID: 7304
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| Compound Synonyms | 1-Methylpyrrole, 1-Methyl-1H-pyrrole, N-METHYLPYRROLE, 96-54-8, N-Methyl pyrrole, 1H-Pyrrole, 1-methyl-, Pyrrole, 1-methyl-, N-Methylpyrrol, 1-methylpyrrol, Methylpyrrole, CCRIS 2934, UNII-NG5GPN98ZG, 1-methyl-pyrrole, EINECS 202-513-7, NSC 65440, DTXSID3052648, NSC-65440, NG5GPN98ZG, DTXCID4031221, CHEBI:89012, 1257247-93-0, MFCD00005345, 1-Methyl-1H-pyrrole, 1-Methylpyrrole, NSC 65440, , 1methylpyrrole, N-methyl-pyrrole, Pyrrole, 1methyl, 1HPyrrole, 1methyl, N-Methylpyrrole, 99%, 1-Methylpyrrole, >=99%, CHEMBL1234459, NSC65440, 1-Methylpyrrole, analytical standard, Tox21_303918, STL183826, AKOS000120156, CS-W001239, SB62083, CAS-96-54-8, NCGC00357166-01, DB-038212, DB-084912, M0414, NS00010832, EN300-17950, D78235, Q27161153, Z57127895, F0001-2301, 2-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-morpholino-ethanone, 202-513-7, MR3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 4.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | Cncccc5 |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Pyrroles |
| Description | Maillard product. 1-Methylpyrrole is found in tamarind. |
| Scaffold Graph Node Level | C1CCNC1 |
| Classyfire Subclass | Substituted pyrroles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 37.2 |
| 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-methylpyrrole |
| Prediction Hob | 1.0 |
| Class | Pyrroles |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.2 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Substituted pyrroles |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H7N |
| Scaffold Graph Node Bond Level | c1cc[nH]c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OXHNLMTVIGZXSG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2 |
| Logs | 0.304 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.977 |
| Synonyms | 1-Methyl-1H-pyrrole, 1-Methyl-pyrrole, 1-Methylpyrrol, 1H-Pyrrole, 1-methyl-, Methylpyrrole, N-methylpyrrol, N-methylpyrrole, Pyrrole, 1-methyl-, N-Methylpyrrol, N-Methylpyrrole, 1-Methylpyrrole, 1-methyl-1 h-pyrrole, 1-methyl-1h-pyrrole, 1-methylpyrrole, n-methylpyrrole |
| Substituent Name | N-methylpyrrole, Heteroaromatic compound, Azacycle, Hydrocarbon derivative, Organonitrogen compound, Aromatic heteromonocyclic compound |
| Esol Class | Very soluble |
| Functional Groups | cn(c)C |
| Compound Name | 1-Methylpyrrole |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 81.0578 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 81.0578 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 81.12 |
| Gi Absorption | False |
| 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 | -1.7218982666666665 |
| Inchi | InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3 |
| Smiles | CN1C=CC=C1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | N-methylpyrroles |
| Np Classifier Superclass | Nicotinic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080103 - 2. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Erythroxylum Coca (Plant) Rel Props:Reference:ISBN:9788185042138 - 4. Outgoing r'ship
FOUND_INto/from Lansium Parasiticum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090608 - 5. Outgoing r'ship
FOUND_INto/from Pistacia Vera (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698558 - 6. Outgoing r'ship
FOUND_INto/from Tamarindus Indica (Plant) Rel Props:Source_db:fooddb_chem_all