N'-(3-chloropropanoyl)-2-cyanoacetohydrazide

• ChemBase ID: 84579
• Molecular Formular: C6H8ClN3O2
• Molecular Mass: 189.59962
• Monoisotopic Mass: 189.03050419
• SMILES: N#CCC(=O)NNC(=O)CCCl
• Canonical SMILES: ClCCC(=O)NNC(=O)CC#N
• InChI: InChI=1S/C6H8ClN3O2/c7-3-1-5(11)9-10-6(12)2-4-8/h1-3H2,(H,9,11)(H,10,12)
• InChIKey: WCVINUDZGLKEQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3-chloropropanoyl)-2-cyanoacetohydrazide
• IUPAC Traditional name: N'-(3-chloropropanoyl)-2-cyanoacetohydrazide
• Synonyms: N'1-(3-chloropropanoyl)-2-cyanoethanohydrazide

Database IDs

• MDL Number: MFCD00179810
• PubChem SID: 162071695
• PubChem CID: 2782237

CALCULATED PROPERTIES

• Acid pKa: 3.8364143
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7719483
• LogD (pH = 7.4): -1.8467597
• Log P: -0.8952038
• Molar Refractivity: 42.1078 cm^3
• Polarizability: 16.093353 Å^3
• Polar Surface Area: 81.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true