1-(2-chloroethyl)-5-nitro-1,2-dihydropyridin-2-one

• ChemBase ID: 257878
• Molecular Formular: C7H7ClN2O3
• Molecular Mass: 202.59508
• Monoisotopic Mass: 202.01451977
• SMILES: c1([N+](=O)[O-])cn(c(=O)cc1)CCCl
• Canonical SMILES: [O-][N+](=O)c1cn(CCCl)c(=O)cc1
• InChI: InChI=1S/C7H7ClN2O3/c8-3-4-9-5-6(10(12)13)1-2-7(9)11/h1-2,5H,3-4H2
• InChIKey: NMMWOVAAYDTBRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethyl)-5-nitro-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-(2-chloroethyl)-5-nitropyridin-2-one
• Synonyms: 1-(2-chloroethyl)-5-nitro-1,2-dihydropyridin-2-one

Database IDs

• MDL Number: MFCD11164695
• PubChem SID: 164313788
• PubChem CID: 43135565

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.51382685
• LogD (pH = 7.4): 0.51382685
• Log P: 0.51382685
• Molar Refractivity: 48.5039 cm^3
• Polarizability: 17.536242 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 0.489

Product Information

• Purity: 95%