3-nitro-N-(phenylmethylidene)aniline

• ChemBase ID: 112114
• Molecular Formular: C13H10N2O2
• Molecular Mass: 226.2307
• Monoisotopic Mass: 226.07422757
• SMILES: [O-][N+](=O)c1cc(ccc1)/N=C/c1ccccc1
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)/N=C/c1ccccc1
• InChI: InChI=1S/C13H10N2O2/c16-15(17)13-8-4-7-12(9-13)14-10-11-5-2-1-3-6-11/h1-10H
• InChIKey: HFGFPUPROHHWFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-N-(phenylmethylidene)aniline
• IUPAC Traditional name: 3-nitro-N-(phenylmethylidene)aniline
• Synonyms: N-BENZYLIDENE-m-NITRO ANILINE

Database IDs

• PubChem SID: 162106761
• PubChem CID: 21433

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7874477
• LogD (pH = 7.4): 3.7874904
• Log P: 3.7874908
• Molar Refractivity: 68.7123 cm^3
• Polarizability: 24.313498 Å^3
• Polar Surface Area: 58.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05222607

MP Biomedicals Rare Chemical collection