1-cyanocyclopropane-1-carbohydrazide

• ChemBase ID: 51744
• Molecular Formular: C5H7N3O
• Molecular Mass: 125.12858
• Monoisotopic Mass: 125.05891186
• SMILES: C1(C(=O)NN)(CC1)C#N
• Canonical SMILES: NNC(=O)C1(CC1)C#N
• InChI: InChI=1S/C5H7N3O/c6-3-5(1-2-5)4(9)8-7/h1-2,7H2,(H,8,9)
• InChIKey: NEOZWNXNSMVZNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyanocyclopropane-1-carbohydrazide
• IUPAC Traditional name: 1-cyanocyclopropane-1-carbohydrazide
• Synonyms: 1-Cyanocyclopropanecarbohydrazide

Database IDs

• CAS Number: 401825-00-1
• MDL Number: MFCD03549791
• PubChem SID: 162056507
• PubChem CID: 4650293

CALCULATED PROPERTIES

• Acid pKa: 9.989254
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.74180406
• LogD (pH = 7.4): -0.7423225
• Log P: -0.741312
• Molar Refractivity: 31.5467 cm^3
• Polarizability: 11.75692 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 300 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%