2-cyano-N'-(propan-2-ylidene)acetohydrazide

• ChemBase ID: 81407
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: N#CCC(=O)NN=C(C)C
• Canonical SMILES: N#CCC(=O)NN=C(C)C
• InChI: InChI=1S/C6H9N3O/c1-5(2)8-9-6(10)3-4-7/h3H2,1-2H3,(H,9,10)
• InChIKey: OYEOCJGDARARGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N'-(propan-2-ylidene)acetohydrazide
• IUPAC Traditional name: 2-cyano-N'-(propan-2-ylidene)acetohydrazide
• Synonyms: N'1-(1-methylethylidene)-2-cyanoethanohydrazide

Database IDs

• MDL Number: MFCD00019839
• PubChem SID: 162068526
• PubChem CID: 240031

CALCULATED PROPERTIES

• Acid pKa: 11.497825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5203701
• LogD (pH = 7.4): -0.5203637
• Log P: -0.5203307
• Molar Refractivity: 36.4412 cm^3
• Polarizability: 13.607024 Å^3
• Polar Surface Area: 65.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true