2-[4-(4-cyanophenyl)phenoxy]acetohydrazide

• ChemBase ID: 230545
• Molecular Formular: C15H13N3O2
• Molecular Mass: 267.28262
• Monoisotopic Mass: 267.10077667
• SMILES: N#Cc1ccc(c2ccc(OCC(=O)NN)cc2)cc1
• Canonical SMILES: NNC(=O)COc1ccc(cc1)c1ccc(cc1)C#N
• InChI: InChI=1S/C15H13N3O2/c16-9-11-1-3-12(4-2-11)13-5-7-14(8-6-13)20-10-15(19)18-17/h1-8H,10,17H2,(H,18,19)
• InChIKey: SSIBYASBFWMFFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-cyanophenyl)phenoxy]acetohydrazide
• IUPAC Traditional name: 2-[4-(4-cyanophenyl)phenoxy]acetohydrazide
• Synonyms: (4'-Cyano-biphenyl-4-yloxy)-acetic acid hydrazide

Database IDs

• MDL Number: MFCD03147403
• PubChem SID: 164286455
• PubChem CID: 2362561

CALCULATED PROPERTIES

• Acid pKa: 12.174433
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.692043
• LogD (pH = 7.4): 1.6934366
• Log P: 1.6934611
• Molar Refractivity: 75.7699 cm^3
• Polarizability: 30.101725 Å^3
• Polar Surface Area: 88.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.595

Product Information

• Purity: 95%