3-methyl-2-nitrobenzohydrazide

• ChemBase ID: 52501
• Molecular Formular: C8H9N3O3
• Molecular Mass: 195.17536
• Monoisotopic Mass: 195.06439116
• SMILES: C(=O)(c1c(c(ccc1)C)[N+](=O)[O-])NN
• Canonical SMILES: [O-][N+](=O)c1c(cccc1C)C(=O)NN
• InChI: InChI=1S/C8H9N3O3/c1-5-3-2-4-6(8(12)10-9)7(5)11(13)14/h2-4H,9H2,1H3,(H,10,12)
• InChIKey: XFYLQQCSHFLPHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-nitrobenzohydrazide
• IUPAC Traditional name: 3-methyl-2-nitrobenzohydrazide
• Synonyms: 3-Methyl-2-nitrobenzhydrazide

Database IDs

• MDL Number: MFCD03425694
• PubChem SID: 162057264
• PubChem CID: 4427604

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 12.24187
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9802168
• LogD (pH = 7.4): 0.9808028
• Log P: 0.980816
• Molar Refractivity: 51.9864 cm^3
• Polarizability: 18.305822 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 152-154°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false