N-amino-2-cyano-3-oxobutanimidamide

• ChemBase ID: 81216
• Molecular Formular: C5H8N4O
• Molecular Mass: 140.14322
• Monoisotopic Mass: 140.0698109
• SMILES: N#CC(C(=N)NN)C(=O)C
• Canonical SMILES: CC(=O)C(C(=N)NN)C#N
• InChI: InChI=1S/C5H8N4O/c1-3(10)4(2-6)5(7)9-8/h4H,8H2,1H3,(H2,7,9)
• InChIKey: OOBGIDNQNYHGPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-amino-2-cyano-3-oxobutanimidamide
• IUPAC Traditional name: N-amino-2-cyano-3-oxobutanimidamide
• Synonyms: 2-cyano-3-oxobutanimidohydrazide

Database IDs

• CAS Number: 58955-41-2
• MDL Number: MFCD00052690
• PubChem SID: 162068335
• PubChem CID: 9582145

CALCULATED PROPERTIES

• Acid pKa: 4.091846
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.9569446
• LogD (pH = 7.4): -2.4154441
• Log P: -1.972538
• Molar Refractivity: 57.2031 cm^3
• Polarizability: 13.21876 Å^3
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true