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

• ChemBase ID: 43518
• Molecular Formular: C11H8N2O3
• Molecular Mass: 216.19282
• Monoisotopic Mass: 216.05349213
• SMILES: c1(ccccc1n1c(ccc1)C=O)[N+](=O)[O-]
• Canonical SMILES: O=Cc1cccn1c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C11H8N2O3/c14-8-9-4-3-7-12(9)10-5-1-2-6-11(10)13(15)16/h1-8H
• InChIKey: LMLICLRBZPFXMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 33265-61-1
• MDL Number: MFCD00482264
• PubChem SID: 162048281
• PubChem CID: 4715391

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: 22.082962 Å^3
• Polar Surface Area: 67.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126 °C; 124-126°C

Safety Information

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

Product Information

• Purity: >95%