2-methyl-4-nitro-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 65902
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: c1ccc2c(c1)c(=O)n(cc2[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1cn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C10H8N2O3/c1-11-6-9(12(14)15)7-4-2-3-5-8(7)10(11)13/h2-6H,1H3
• InChIKey: RYXPUBRGQYMEJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-nitro-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 2-methyl-4-nitroisoquinolin-1-one
• Synonyms: 2-Methyl-4-nitroisoquinolin-1(2H)-one

Database IDs

• CAS Number: 33930-79-9
• MDL Number: MFCD00489144
• PubChem SID: 162031641
• PubChem CID: 311859

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.80217147
• LogD (pH = 7.4): 0.80217147
• Log P: 0.80217147
• Molar Refractivity: 54.5511 cm^3
• Polarizability: 19.727533 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%