1-(4-nitrophenyl)-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 37101
• Molecular Formular: C11H8N2O3
• Molecular Mass: 216.19282
• Monoisotopic Mass: 216.05349213
• SMILES: c1ccc(n1c1ccc(cc1)[N+](=O)[O-])C=O
• Canonical SMILES: O=Cc1cccn1c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H8N2O3/c14-8-11-2-1-7-12(11)9-3-5-10(6-4-9)13(15)16/h1-8H
• InChIKey: HAWFRXCIWBFGHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-(4-nitrophenyl)pyrrole-2-carbaldehyde
• Synonyms: 1-(4-nitrophenyl)-1H-pyrrole-2-carboxaldehyde; 1-(4-Nitrophenyl)-1H-pyrrole-2-carbaldehyde

Database IDs

• CAS Number: 30186-41-5
• MDL Number: MFCD00452154
• PubChem SID: 161000408
• PubChem CID: 564844

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9551
• LogD (pH = 7.4): 1.9551
• Log P: 1.9551
• Molar Refractivity: 69.5966 cm^3
• Polarizability: 22.07378 Å^3
• Polar Surface Area: 67.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.489

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%