4-hydroxy-1-methyl-3-nitro-1,2-dihydroquinolin-2-one

• ChemBase ID: 121108
• Molecular Formular: C10H8N2O4
• Molecular Mass: 220.18152
• Monoisotopic Mass: 220.04840675
• SMILES: c1(c(=O)n(c2c(c1O)cccc2)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(O)c2ccccc2n(c1=O)C
• InChI: InChI=1S/C10H8N2O4/c1-11-7-5-3-2-4-6(7)9(13)8(10(11)14)12(15)16/h2-5,13H,1H3
• InChIKey: FOHGVXVVXOXMCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-methyl-3-nitro-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-hydroxy-1-methyl-3-nitroquinolin-2-one
• Synonyms: 4-hydroxy-1-methyl-3-nitroquinolin-2(1H)-one

Database IDs

• PubChem SID: 162215461
• PubChem CID: 54682123

CALCULATED PROPERTIES

• Acid pKa: 4.233563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8089698
• LogD (pH = 7.4): -2.1966753
• Log P: 0.46864977
• Molar Refractivity: 56.5811 cm^3
• Polarizability: 20.597725 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true