2-cyano-N-methylacetohydrazide

• ChemBase ID: 81464
• Molecular Formular: C4H7N3O
• Molecular Mass: 113.11788
• Monoisotopic Mass: 113.05891186
• SMILES: N#CCC(=O)N(N)C
• Canonical SMILES: CN(C(=O)CC#N)N
• InChI: InChI=1S/C4H7N3O/c1-7(6)4(8)2-3-5/h2,6H2,1H3
• InChIKey: YJRJDSITBTYELB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-methylacetohydrazide
• IUPAC Traditional name: 2-cyano-N-methylacetohydrazide
• Synonyms: N1-methyl-2-cyanoethanohydrazide

Database IDs

• MDL Number: MFCD00278196
• PubChem SID: 162068583
• PubChem CID: 2777365

CALCULATED PROPERTIES

• Acid pKa: 12.222763
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1542011
• LogD (pH = 7.4): -1.1529335
• Log P: -1.1529106
• Molar Refractivity: 29.1701 cm^3
• Polarizability: 10.641197 Å^3
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true