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

• ChemBase ID: 70670
• Molecular Formular: C10H7ClN2O3
• Molecular Mass: 238.62718
• Monoisotopic Mass: 238.01451977
• SMILES: n1(c(=O)c(c(c2ccccc12)Cl)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1c(Cl)c2ccccc2n(c1=O)C
• InChI: InChI=1S/C10H7ClN2O3/c1-12-7-5-3-2-4-6(7)8(11)9(10(12)14)13(15)16/h2-5H,1H3
• InChIKey: KPDOVJBEKCRATD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-methyl-3-nitro-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-chloro-1-methyl-3-nitroquinolin-2-one
• Synonyms: 4-Chloro-1-methyl-3-nitro-1H-quinolin-2-one; 4-Chloro-1-methyl-3-nitroquinolin-2(1H)-one; 4-Chloro-1,2-dihydro-1-methyl-3-nitro-2-oxoquinoline; 4-chloro-1-methyl-3-nitro-1,2-dihydroquinolin-2-one

Database IDs

• CAS Number: 79966-13-5
• MDL Number: MFCD00218839
• PubChem SID: 162036383
• PubChem CID: 701939

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3855598
• LogD (pH = 7.4): 1.3855598
• Log P: 1.3855598
• Molar Refractivity: 58.4008 cm^3
• Polarizability: 21.836674 Å^3
• Polar Surface Area: 63.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.804

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%