4-chloro-5-nitro-1,2-dihydropyridin-2-one

• ChemBase ID: 68964
• Molecular Formular: C5H3ClN2O3
• Molecular Mass: 174.54192
• Monoisotopic Mass: 173.98321965
• SMILES: c1(=O)cc(c(c[nH]1)[N+](=O)[O-])Cl
• Canonical SMILES: [O-][N+](=O)c1c[nH]c(=O)cc1Cl
• InChI: InChI=1S/C5H3ClN2O3/c6-3-1-5(9)7-2-4(3)8(10)11/h1-2H,(H,7,9)
• InChIKey: VZBXTOUZMQUTIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-nitro-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4-chloro-5-nitro-1H-pyridin-2-one
• Synonyms: 4-Chloro-5-nitropyridin-2(1H)-one

Database IDs

• CAS Number: 850663-54-6
• MDL Number: MFCD11046303
• PubChem SID: 162034694
• PubChem CID: 42609067

CALCULATED PROPERTIES

• Acid pKa: 7.411626
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13887331
• LogD (pH = 7.4): -0.105973944
• Log P: 0.14355737
• Molar Refractivity: 37.9759 cm^3
• Polarizability: 13.950839 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%