N'-(2-chloroacetyl)naphthalene-1-carbohydrazide

• ChemBase ID: 84730
• Molecular Formular: C13H11ClN2O2
• Molecular Mass: 262.69164
• Monoisotopic Mass: 262.05090528
• SMILES: N(C(=O)c1c2c(ccc1)cccc2)NC(=O)CCl
• Canonical SMILES: ClCC(=O)NNC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C13H11ClN2O2/c14-8-12(17)15-16-13(18)11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H,15,17)(H,16,18)
• InChIKey: XYQTTXGBIIUAIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-chloroacetyl)naphthalene-1-carbohydrazide
• IUPAC Traditional name: N'-(2-chloroacetyl)naphthalene-1-carbohydrazide
• Synonyms: N'-(2-chloroacetyl)-1-naphthohydrazide

Database IDs

• MDL Number: MFCD01313796
• PubChem SID: 162071846
• PubChem CID: 2794882

CALCULATED PROPERTIES

• Acid pKa: 8.162949
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7604222
• LogD (pH = 7.4): 1.7005713
• Log P: 1.7612573
• Molar Refractivity: 69.2057 cm^3
• Polarizability: 27.375069 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true