3-(chloromethyl)-N'-methyl-N'-(5-nitropyridin-2-yl)benzohydrazide

• ChemBase ID: 86392
• Molecular Formular: C14H13ClN4O3
• Molecular Mass: 320.73102
• Monoisotopic Mass: 320.06761798
• SMILES: [N+](=O)(c1cnc(cc1)N(NC(=O)c1cc(ccc1)CCl)C)[O-]
• Canonical SMILES: ClCc1cccc(c1)C(=O)NN(c1ccc(cn1)[N+](=O)[O-])C
• InChI: InChI=1S/C14H13ClN4O3/c1-18(13-6-5-12(9-16-13)19(21)22)17-14(20)11-4-2-3-10(7-11)8-15/h2-7,9H,8H2,1H3,(H,17,20)
• InChIKey: XEDFFHDNCOKQQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-N'-methyl-N'-(5-nitropyridin-2-yl)benzohydrazide
• IUPAC Traditional name: 3-(chloromethyl)-N'-methyl-N'-(5-nitropyridin-2-yl)benzohydrazide
• Synonyms: 3-(chloromethyl)-N'-methyl-N'-(5-nitropyridin-2-yl)benzohydrazide

Database IDs

• MDL Number: MFCD02090389
• PubChem SID: 162073508
• PubChem CID: 2798718

CALCULATED PROPERTIES

• Acid pKa: 11.116437
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8770106
• LogD (pH = 7.4): 2.8769426
• Log P: 2.8770168
• Molar Refractivity: 93.9705 cm^3
• Polarizability: 30.456823 Å^3
• Polar Surface Area: 91.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true