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

• ChemBase ID: 294383
• Molecular Formular: C5H3ClN2O3
• Molecular Mass: 174.54192
• Monoisotopic Mass: 173.98321965
• SMILES: O=c1[nH]cc([N+](=O)[O-])cc1Cl
• Canonical SMILES: [O-][N+](=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C5H3ClN2O3/c6-4-1-3(8(10)11)2-7-5(4)9/h1-2H,(H,7,9)
• InChIKey: GTOXJMNILNYXLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-nitro-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-chloro-5-nitro-1H-pyridin-2-one
• Synonyms: 3-Chloro-2-hydroxy-5-nitropyridine

Database IDs

• CAS Number: 22353-38-4
• MDL Number: MFCD06656618
• PubChem SID: 180679914
• PubChem CID: 336289

CALCULATED PROPERTIES

• Acid pKa: 7.191522
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.28800565
• LogD (pH = 7.4): -0.048450746
• Log P: 0.2957466
• Molar Refractivity: 38.051 cm^3
• Polarizability: 13.953009 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%