1-methyl-5-nitro-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 53769
• Molecular Formular: C8H7N3O3
• Molecular Mass: 193.15948
• Monoisotopic Mass: 193.0487411
• SMILES: c1(=O)n(c2c([nH]1)cc([N+](=O)[O-])cc2)C
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)[nH]c(=O)n2C
• InChI: InChI=1S/C8H7N3O3/c1-10-7-3-2-5(11(13)14)4-6(7)9-8(10)12/h2-4H,1H3,(H,9,12)
• InChIKey: PXNJJNDWAPIHSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-nitro-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-methyl-5-nitro-3H-1,3-benzodiazol-2-one
• Synonyms: 1-Methyl-5-nitro-2,3-dihydro-1H-1,3-benzodiazol-2-one

Database IDs

• CAS Number: 66108-85-8
• MDL Number: MFCD18157683
• PubChem SID: 162058532
• PubChem CID: 606305

CALCULATED PROPERTIES

• Acid pKa: 12.644987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1303929
• LogD (pH = 7.4): 1.1303906
• Log P: 1.1303929
• Molar Refractivity: 50.4354 cm^3
• Polarizability: 17.577797 Å^3
• Polar Surface Area: 78.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300 - 302 °C; 300-302°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%