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

• ChemBase ID: 260312
• Molecular Formular: C10H8N2O4
• Molecular Mass: 220.18152
• Monoisotopic Mass: 220.04840675
• SMILES: c1(c(n(c2c(c1=O)cccc2)C)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(O)n(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C10H8N2O4/c1-11-7-5-3-2-4-6(7)9(13)8(10(11)14)12(15)16/h2-5,14H,1H3
• InChIKey: CXTJBGFUCIHFKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00185601
• PubChem SID: 164316222
• PubChem CID: 54682123

CALCULATED PROPERTIES

• Acid pKa: 5.885001
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5330206
• LogD (pH = 7.4): 0.15894482
• Log P: 1.6828321
• Molar Refractivity: 66.8257 cm^3
• Polarizability: 20.527502 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.221

Product Information

• Purity: 95%