N-(1H-pyrrol-2-ylmethylidene)hydroxylamine

• ChemBase ID: 42385
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: c1([nH]ccc1)/C=N/O
• Canonical SMILES: O/N=C/c1ccc[nH]1
• InChI: InChI=1S/C5H6N2O/c8-7-4-5-2-1-3-6-5/h1-4,6,8H/b7-4+
• InChIKey: BBRQKFAQWZJCJL-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-pyrrol-2-ylmethylidene)hydroxylamine; (E)-N-(1H-pyrrol-2-ylmethylidene)hydroxylamine
• IUPAC Traditional name: N-(1H-pyrrol-2-ylmethylidene)hydroxylamine; (E)-N-(1H-pyrrol-2-ylmethylidene)hydroxylamine
• Synonyms: 1H-Pyrrole-2-carboxaldehyde oxime; 1H-Pyrrole-2-carbaldehyde oxime; Pyrrole-2-carboxaldoxime; 吡咯-2-甲醛肟

Database IDs

• CAS Number: 32597-34-5
• EC Number: 000-000-0
• MDL Number: MFCD00965095
• Beilstein Number: 108674
• PubChem SID: 162047148
• PubChem CID: 5357778

CALCULATED PROPERTIES

• Acid pKa: 12.282829
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.69431996
• LogD (pH = 7.4): 0.6950975
• Log P: 0.6951132
• Molar Refractivity: 31.1 cm^3
• Polarizability: 11.293687 Å^3
• Polar Surface Area: 48.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-166°C; 169 - 171 °C; 169-171°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false; 否

Product Information

• Purity: >95%; 97%