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

• ChemBase ID: 164330
• Molecular Formular: C5H3ClN2O3
• Molecular Mass: 174.54192
• Monoisotopic Mass: 173.98321965
• SMILES: c1c(c[nH]c(=O)c1[N+](=O)[O-])Cl
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)[N+](=O)[O-]
• InChI: InChI=1S/C5H3ClN2O3/c6-3-1-4(8(10)11)5(9)7-2-3/h1-2H,(H,7,9)
• InChIKey: QVGQNICXNZMXQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-nitro-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-chloro-3-nitro-1H-pyridin-2-one
• Synonyms: 5-Chloro-3-nitro-2(1H)-pyridinone; 5-Chloro-3-nitro-2-pyridinol; NSC 64258; 5-Chloro-2-hydroxy-3-nitropyridine

Database IDs

• CAS Number: 21427-61-2
• MDL Number: MFCD00114884
• PubChem SID: 162258465
• PubChem CID: 248048

CALCULATED PROPERTIES

• Acid pKa: 7.207449
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.28828138
• LogD (pH = 7.4): -0.04112155
• Log P: 0.2957466
• Molar Refractivity: 38.051 cm^3
• Polarizability: 13.946579 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225-226°C

Product Information

• Purity: 97%