3-(1-methyl-1H-imidazole-2-carbonyl)-5-nitrobenzohydrazide

• ChemBase ID: 230557
• Molecular Formular: C12H11N5O4
• Molecular Mass: 289.24684
• Monoisotopic Mass: 289.08110386
• SMILES: c1(C(=O)c2cc([N+](=O)[O-])cc(C(=O)NN)c2)n(ccn1)C
• Canonical SMILES: NNC(=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)c1nccn1C
• InChI: InChI=1S/C12H11N5O4/c1-16-3-2-14-11(16)10(18)7-4-8(12(19)15-13)6-9(5-7)17(20)21/h2-6H,13H2,1H3,(H,15,19)
• InChIKey: MHDFSMMARAHDII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-imidazole-2-carbonyl)-5-nitrobenzohydrazide
• IUPAC Traditional name: 3-(1-methylimidazole-2-carbonyl)-5-nitrobenzohydrazide
• Synonyms: 3-(1-Methyl-1H-imidazole-2-carbonyl)-5-nitro-benzoic acid hydrazide

Database IDs

• MDL Number: MFCD06660657
• PubChem SID: 164286467
• PubChem CID: 5100313

CALCULATED PROPERTIES

• Acid pKa: 12.71745
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.39338392
• LogD (pH = 7.4): 0.40928963
• Log P: 0.40949857
• Molar Refractivity: 74.8494 cm^3
• Polarizability: 26.821342 Å^3
• Polar Surface Area: 135.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%