Pyrrole
PubChem CID: 8027
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| Compound Synonyms | PYRROLE, 1H-Pyrrole, 109-97-7, Divinylenimine, Imidole, Azole, Pyrrol, Monopyrrole, Divinyleneimine, 1-Aza-2,4-cyclopentadiene, 30604-81-0, FEMA No. 3386, Pyrrole-15N, NSC 62777, CCRIS 2933, HSDB 119, CHEBI:19203, EINECS 203-724-7, UNII-86S1ZD6L2C, NSC-62777, (1H-Pyrrole)x, PYROLLE, 86S1ZD6L2C, DTXSID5021910, AI3-18817, MFCD00005216, DTXCID201910, 26120-22-9, Pyrroles, C4H5N, Pyrrhol, Pyrole, beta-pyrrole, a pyrrole, pyrrole-, Pyrrole, Reagent, Polypyrrole (undoped, extent of labeling: ~20 wt. % loading, composite with carbon black), 1-H-pyrrole, Pyrrole1539, 1-aza-cyclopentadiene, PYRROLE [FHFI], PYRROLE [HSDB], PYRROLE [FCC], 1H-PYRROLE [MI], Epitope ID:136031, WLN: T5MJ, Pyrrole, analytical standard, CHEMBL16225, Pyrrole, reagent grade, 98%, QSPL 001, CHEBI:35556, FEMA 3386, Pyrrole, >=98%, FCC, FG, NSC62777, NSC72470, STR00296, Tox21_303910, BBL011520, NSC-72470, STL146636, AKOS000120094, FP14738, NCGC00357161-01, BP-21154, CAS-109-97-7, 1H-Pyrrole, Azole, Divinylenimine, Imidole, DB-003771, NS00014390, P0574, EN300-20590, C19907, H27771, A802120, InChI=1/C4H5N/c1-2-4-5-3-1/h1-5, Q242627, F2190-0643, Z104479036, 107760-17-8, 203-724-7 |
|---|---|
| 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 |
| Deep Smiles | cccc[nH]5 |
| Heavy Atom Count | 5.0 |
| Classyfire Class | Heteroaromatic compounds |
| Description | Flavouring ingredient Pyrrole has very low basicity compared to conventional amines and some other aromatic compounds like pyridine. This decreased basicity is attributed to the delocalization of the lone pair of electrons of the nitrogen atom in the aromatic ring. Pyrrole is a very weak base with a pKaH of about ?4. Protonation results in loss of aromaticity, and is, therefore, unfavorable., Pyrrole is a heterocyclic aromatic organic compound, a five-membered ring with the formula C4H4NH. Substituted derivatives are also called pyrroles. For example, C4H4NCH3 is N-methylpyrrole. Porphobilinogen is a trisubstituted pyrrole, which is the biosynthetic precursor to many natural products., The starting materials in the Piloty-Robinson pyrrole synthesis are 2 equivalents of an aldehyde and hydrazine. The product is a pyrrole with specific substituents in the 3 and 4 positions. The aldehyde reacts with the diamine to an intermediate di-imine (R?C=N?N=C?R), which, with added hydrochloric acid, gives ring-closure and loss of ammonia to the pyrrole. Pyrrole is found in tamarind and corn. |
| Scaffold Graph Node Level | C1CCNC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 22.8 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P24557 |
| Iupac Name | 1H-pyrrole |
| Class | Heteroaromatic compounds |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.7 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H5N |
| Scaffold Graph Node Bond Level | c1cc[nH]c1 |
| Inchi Key | KAESVJOAVNADME-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| State | Liquid |
| Synonyms | 1-Aza-2,4-cyclopentadiene, 1H-Pyrrole, 1H-Pyrrole, homopolymer, 1H-Pyrrole, potassium salt, Azole, Divinyleneimine, Divinylenimine, FEMA 3386, Imidole, Indole, Monopyrrole, Polypyrrole, Pyrolle, Pyrrhol, Pyrrol, Pyrroline, Pyrrole, Pyrroles, monopyrrole, pyrrole |
| Esol Class | Very soluble |
| Functional Groups | c[nH]c |
| Compound Name | Pyrrole |
| Kingdom | Organic compounds |
| Exact Mass | 67.0422 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 67.0422 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 67.09 |
| 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/C4H5N/c1-2-4-5-3-1/h1-5H |
| Smiles | C1=CNC=C1 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Heteroaromatic compounds |
| Np Classifier Superclass | Proline alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Paederia Foetida (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090106 - 2. Outgoing r'ship
FOUND_INto/from Pimpinella Acuminata (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Tamarindus Indica (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all