4-methyl-3,5-dinitrobenzohydrazide

• ChemBase ID: 239962
• Molecular Formular: C8H8N4O5
• Molecular Mass: 240.17292
• Monoisotopic Mass: 240.04946938
• SMILES: [N+](=O)(c1c(c([N+](=O)[O-])cc(c1)C(=O)NN)C)[O-]
• Canonical SMILES: NNC(=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C8H8N4O5/c1-4-6(11(14)15)2-5(8(13)10-9)3-7(4)12(16)17/h2-3H,9H2,1H3,(H,10,13)
• InChIKey: UOMPIZLTPQRBIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3,5-dinitrobenzohydrazide
• IUPAC Traditional name: 4-methyl-3,5-dinitrobenzohydrazide
• Synonyms: 4-methyl-3,5-dinitrobenzohydrazide

Database IDs

• MDL Number: MFCD09959872
• PubChem SID: 164295872
• PubChem CID: 46741279

CALCULATED PROPERTIES

• Acid pKa: 12.665185
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.92006785
• LogD (pH = 7.4): 0.9207889
• Log P: 0.9208002
• Molar Refractivity: 59.3111 cm^3
• Polarizability: 20.36438 Å^3
• Polar Surface Area: 146.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.511

Product Information

• Purity: 95%