2,3,3-trichloro-N'-methyl-N'-(3-nitropyridin-2-yl)prop-2-enehydrazide

• ChemBase ID: 81104
• Molecular Formular: C9H7Cl3N4O3
• Molecular Mass: 325.53588
• Monoisotopic Mass: 323.95837314
• SMILES: [N+](=O)(c1cccnc1N(NC(=O)C(=C(Cl)Cl)Cl)C)[O-]
• Canonical SMILES: ClC(=C(C(=O)NN(c1ncccc1[N+](=O)[O-])C)Cl)Cl
• InChI: InChI=1S/C9H7Cl3N4O3/c1-15(14-9(17)6(10)7(11)12)8-5(16(18)19)3-2-4-13-8/h2-4H,1H3,(H,14,17)
• InChIKey: KATDWEJYKOJHJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trichloro-N'-methyl-N'-(3-nitropyridin-2-yl)prop-2-enehydrazide
• IUPAC Traditional name: 2,3,3-trichloro-N'-methyl-N'-(3-nitropyridin-2-yl)prop-2-enehydrazide
• Synonyms: N'1-methyl-N'1-(3-nitro-2-pyridyl)-2,3,3-trichloroprop-2-enohydrazide

Database IDs

• MDL Number: MFCD00120315
• PubChem SID: 162068223
• PubChem CID: 2776938

CALCULATED PROPERTIES

• Acid pKa: 8.812704
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3349724
• LogD (pH = 7.4): 2.3206096
• Log P: 2.3351738
• Molar Refractivity: 93.2717 cm^3
• Polarizability: 26.706203 Å^3
• Polar Surface Area: 91.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true