4-methyl-3-nitrobenzohydrazide

• ChemBase ID: 25795
• Molecular Formular: C8H9N3O3
• Molecular Mass: 195.17536
• Monoisotopic Mass: 195.06439116
• SMILES: [N+](=O)(c1cc(C(=O)NN)ccc1C)[O-]
• Canonical SMILES: NNC(=O)c1ccc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C8H9N3O3/c1-5-2-3-6(8(12)10-9)4-7(5)11(13)14/h2-4H,9H2,1H3,(H,10,12)
• InChIKey: HQYFNNWYBXZHEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-nitrobenzohydrazide
• IUPAC Traditional name: 4-methyl-3-nitrobenzohydrazide
• Synonyms: 4-Methyl-3-nitrobenzohydrazide

Database IDs

• CAS Number: 19013-12-8
• MDL Number: MFCD03378860
• PubChem SID: 160989102
• PubChem CID: 3686127

CALCULATED PROPERTIES

• Acid pKa: 13.648222
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9800228
• LogD (pH = 7.4): 0.98080564
• Log P: 0.980816
• Molar Refractivity: 50.9822 cm^3
• Polarizability: 18.30207 Å^3
• Polar Surface Area: 98.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false