1-(3-nitrophenyl)-1H-pyrrole

• ChemBase ID: 80726
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: [N+](=O)(c1cc(ccc1)n1cccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)n1cccc1
• InChI: InChI=1S/C10H8N2O2/c13-12(14)10-5-3-4-9(8-10)11-6-1-2-7-11/h1-8H
• InChIKey: GTWSUEQDVMZTRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-nitrophenyl)-1H-pyrrole
• IUPAC Traditional name: 1-(3-nitrophenyl)pyrrole
• Synonyms: 1-(3-nitrophenyl)-1H-pyrrole

Database IDs

• CAS Number: 4310-42-3
• MDL Number: MFCD02665276
• PubChem SID: 162067846
• PubChem CID: 272434

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5154
• LogD (pH = 7.4): 2.5154
• Log P: 2.5154
• Molar Refractivity: 63.1351 cm^3
• Polarizability: 20.1636 Å^3
• Polar Surface Area: 50.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true