N'-(2-chloroacetyl)cyclobutanecarbohydrazide

• ChemBase ID: 272955
• Molecular Formular: C7H11ClN2O2
• Molecular Mass: 190.62744
• Monoisotopic Mass: 190.05090528
• SMILES: C(=O)(NNC(=O)CCl)C1CCC1
• Canonical SMILES: ClCC(=O)NNC(=O)C1CCC1
• InChI: InChI=1S/C7H11ClN2O2/c8-4-6(11)9-10-7(12)5-2-1-3-5/h5H,1-4H2,(H,9,11)(H,10,12)
• InChIKey: IYKJKRKBBOLUPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-chloroacetyl)cyclobutanecarbohydrazide
• IUPAC Traditional name: N'-(2-chloroacetyl)cyclobutanecarbohydrazide
• Synonyms: N'-(2-chloroacetyl)cyclobutanecarbohydrazide

Database IDs

• MDL Number: MFCD18483226
• PubChem SID: 164328865
• PubChem CID: 52908224

CALCULATED PROPERTIES

• Acid pKa: 8.042629
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.14086977
• LogD (pH = 7.4): 0.06399106
• Log P: 0.141971
• Molar Refractivity: 44.0852 cm^3
• Polarizability: 17.279232 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): -0.142

Product Information

• Purity: 95%