1-methyl-3-nitro-4-[(triphenyl-$l^{5}-phosphanylidene)amino]-1,2-dihydroquinolin-2-one

• ChemBase ID: 83864
• Molecular Formular: C28H22N3O3P
• Molecular Mass: 479.466341
• Monoisotopic Mass: 479.13987821
• SMILES: n1(c(=O)c(c(c2ccccc12)N=P(c1ccccc1)(c1ccccc1)c1ccccc1)[N+](=O)[O-])C
• Canonical SMILES: Cn1c(=O)c([N+](=O)[O-])c(c2c1cccc2)N=P(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H22N3O3P/c1-30-25-20-12-11-19-24(25)26(27(28(30)32)31(33)34)29-35(21-13-5-2-6-14-21,22-15-7-3-8-16-22)23-17-9-4-10-18-23/h2-20H,1H3
• InChIKey: IGHXCOHPOHIEHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-nitro-4-[(triphenyl-$l^{5}-phosphanylidene)amino]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 1-methyl-3-nitro-4-[(triphenyl-$l^{5}-phosphanylidene)amino]quinolin-2-one
• Synonyms: 1-methyl-3-nitro-4-[(1,1,1-triphenyl-lambda~5~-phosphanylidene)amino]-1,2-dihydroquinolin-2-one

Database IDs

• MDL Number: MFCD00203573
• PubChem SID: 162070981
• PubChem CID: 2781034

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.60878
• LogD (pH = 7.4): 5.6089973
• Log P: 5.609
• Molar Refractivity: 138.3394 cm^3
• Polarizability: 52.551468 Å^3
• Polar Surface Area: 78.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false