Compound: PYRROLE
SMILES: [nH]1cccc1
InChIKey: KAESVJOAVNADME-UHFFFAOYSA-N
Synonyms: PYRROLE, 1H-Pyrrole, 109-97-7, Azole, Divinylenimine, Imidole, Pyrrol, Monopyrrole, Divinyleneimine, 1-Aza-2,4-cyclopentadiene, FEMA No. 3386, Pyrroles, NSC-62777, 86S1ZD6L2C, DTXSID5021910, CHEBI:19203, DTXCID201910, Pyrrole 1539, RefChem:6188, CHEBI:26455, CHEBI:35556, 203-724-7, Pyrrole-15N, C4H5N, MFCD00005216, NSC 62777, (1H-Pyrrole)x, PYROLLE, 26120-22-9, CCRIS 2933, HSDB 119, EINECS 203-724-7, UNII-86S1ZD6L2C, Pyrrhol, Pyrole, beta-pyrrole, PolypyrrolePPy, a pyrrole, pyrrole-, AI3-18817, Pyrrole, Reagent, Polypyrrole  (undoped, extent of labeling: ~20 wt. % loading, composite with carbon black), 1-H-pyrrole, 1-aza-cyclopentadiene, PYRROLE [FHFI], PYRROLE [HSDB], PYRROLE [FCC], SCHEMBL292, 1H-PYRROLE [MI], Epitope ID:136031, WLN: T5MJ, SCHEMBL2282, SCHEMBL2383, SCHEMBL2384, Pyrrole, analytical standard, CHEMBL16225, SCHEMBL197047, SCHEMBL218125, SCHEMBL347091, SCHEMBL644171, SCHEMBL976024, Pyrrole, reagent grade, 98%, orb2893581, orb3025138, QSPL 001, SCHEMBL1395720, SCHEMBL1664577, SCHEMBL1695014, SCHEMBL2885785, SCHEMBL10588112, FEMA 3386, Pyrrole, >=98%, FCC, FG, NSC62777, NSC72470, STR00296, Tox21_303910, BBL011520, NSC-72470, STL146636, AKOS000120094, EBC-332077, FP14738, NCGC00357161-01, BP-21154, CAS-109-97-7, 1H-Pyrrole; Azole; Divinylenimine; Imidole, DB-003771, NS00014390, P0574, EN300-20590, C19907, H27771, F034290, InChI=1/C4H5N/c1-2-4-5-3-1/h1-5, Q242627, F2190-0643, Z104479036, 107760-17-8
Theoretical properties:
molecular_formula: C4H5N
molecular_weight: 67.09 g/mol
exact_mass: 67.042199164 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 15.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid when fresh
color: Colorless liquid when fresh
odor: Agreeable empyreumatic odor resembling that of chloroform
boiling_point: 129.7 °C
melting_point: -23.4 °C
density: 0.9698 @ 20 °C
solubility: Soluble in alcohol, ether and dilute acids. Also soluble in most organic chemicals.
flash_point: 102 °F (39 °C) (CLOSED CUP)
vapor_pressure: 8.36 [mmHg]
Descriptions:
pubchem: 1H-pyrrole is a tautomer of pyrrole that has the double bonds at positions 2 and 4. It is a secondary amine and a pyrrole. It is a tautomer of a 3H-pyrrole and a 2H-pyrrole.
chebi: A tautomer of pyrrole that has the double bonds at positions 2 and 4.
chembl: PYRROLE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Pyrrole is a heterocyclic, aromatic, organic compound, a five-membered ring with the formula C4H4NH. It is a colorless volatile liquid that darkens readily upon exposure to air. Substituted derivatives are also called pyrroles, e.g., N-methylpyrrole, C4H4NCH3. Porphobilinogen, a trisubstituted pyrrole, is the biosynthetic precursor to many natural products such as heme.
Pyrroles are components of more complex macrocycles, including the porphyrinogens and products derived therefrom, including porphyrins of heme, the chlorins, bacteriochlorins, and chlorophylls.