N'-acetyl-2-cyanoacetohydrazide

• ChemBase ID: 80969
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: N#CCC(=O)NNC(=O)C
• Canonical SMILES: CC(=O)NNC(=O)CC#N
• InChI: InChI=1S/C5H7N3O2/c1-4(9)7-8-5(10)2-3-6/h2H2,1H3,(H,7,9)(H,8,10)
• InChIKey: LDJVSZQZYWMLQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-acetyl-2-cyanoacetohydrazide
• IUPAC Traditional name: N'-acetyl-2-cyanoacetohydrazide
• Synonyms: N'1-acetyl-2-cyanoethanohydrazide

Database IDs

• MDL Number: MFCD00119409
• PubChem SID: 162068088
• PubChem CID: 231420

CALCULATED PROPERTIES

• Acid pKa: 4.4471593
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3998063
• LogD (pH = 7.4): -2.6091027
• Log P: -1.6695604
• Molar Refractivity: 32.6552 cm^3
• Polarizability: 12.354266 Å^3
• Polar Surface Area: 81.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true