3-(3-nitrophenyl)aniline

• ChemBase ID: 92373
• Molecular Formular: C12H10N2O2
• Molecular Mass: 214.22
• Monoisotopic Mass: 214.07422757
• SMILES: [N+](=O)(c1cc(ccc1)c1cccc(c1)N)[O-]
• Canonical SMILES: Nc1cccc(c1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C12H10N2O2/c13-11-5-1-3-9(7-11)10-4-2-6-12(8-10)14(15)16/h1-8H,13H2
• InChIKey: MFOBJFPOQKSSKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-nitrophenyl)aniline
• IUPAC Traditional name: 3-(3-nitrophenyl)aniline
• Synonyms: 3'-Nitro-[1,1'-biphenyl]-3-amine

Database IDs

• MDL Number: MFCD00017607
• PubChem SID: 162079071
• PubChem CID: 35944

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7209477
• LogD (pH = 7.4): 2.7313945
• Log P: 2.7315295
• Molar Refractivity: 63.2193 cm^3
• Polarizability: 24.27808 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true