N'-(1-amino-2-chloroethylidene)-1-methyl-1H-pyrrole-2-carbohydrazide

• ChemBase ID: 81310
• Molecular Formular: C8H11ClN4O
• Molecular Mass: 214.65214
• Monoisotopic Mass: 214.06213867
• SMILES: n1(c(ccc1)C(=O)N/N=C(\N)/CCl)C
• Canonical SMILES: ClC/C(=N/NC(=O)c1cccn1C)/N
• InChI: InChI=1S/C8H11ClN4O/c1-13-4-2-3-6(13)8(14)12-11-7(10)5-9/h2-4H,5H2,1H3,(H2,10,11)(H,12,14)
• InChIKey: LMWFBBJCJCTHMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(1-amino-2-chloroethylidene)-1-methyl-1H-pyrrole-2-carbohydrazide
• IUPAC Traditional name: N'-(1-amino-2-chloroethylidene)-1-methylpyrrole-2-carbohydrazide
• Synonyms: N'1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-2-chloroethanehydrazonamide

Database IDs

• MDL Number: MFCD00121182
• PubChem SID: 162068429
• PubChem CID: 6067880

CALCULATED PROPERTIES

• Acid pKa: 12.759172
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.06495529
• LogD (pH = 7.4): 0.06516565
• Log P: 0.065170035
• Molar Refractivity: 54.4677 cm^3
• Polarizability: 20.10044 Å^3
• Polar Surface Area: 72.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true