4-(ethylamino)-3-nitrobenzohydrazide

• ChemBase ID: 230578
• Molecular Formular: C9H12N4O3
• Molecular Mass: 224.21658
• Monoisotopic Mass: 224.09094026
• SMILES: [N+](=O)(c1cc(C(=O)NN)ccc1NCC)[O-]
• Canonical SMILES: CCNc1ccc(cc1[N+](=O)[O-])C(=O)NN
• InChI: InChI=1S/C9H12N4O3/c1-2-11-7-4-3-6(9(14)12-10)5-8(7)13(15)16/h3-5,11H,2,10H2,1H3,(H,12,14)
• InChIKey: HJJZBXUWJKCVHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(ethylamino)-3-nitrobenzohydrazide
• IUPAC Traditional name: 4-(ethylamino)-3-nitrobenzohydrazide
• Synonyms: 4-Ethylamino-3-nitro-benzoic acid hydrazide

Database IDs

• MDL Number: MFCD04606695
• PubChem SID: 164286488
• PubChem CID: 3672667

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.775442
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.94605476
• LogD (pH = 7.4): 0.9469689
• Log P: 0.9469807
• Molar Refractivity: 61.8876 cm^3
• Polarizability: 21.362547 Å^3
• Polar Surface Area: 112.97 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.049

Product Information

• Purity: 95%