N-(4-amino-2-cyanophenyl)acetamide

• ChemBase ID: 78715
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: N(c1ccc(cc1C#N)N)C(=O)C
• Canonical SMILES: N#Cc1cc(N)ccc1NC(=O)C
• InChI: InChI=1S/C9H9N3O/c1-6(13)12-9-3-2-8(11)4-7(9)5-10/h2-4H,11H2,1H3,(H,12,13)
• InChIKey: IOWFDWDHFCFPPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-cyanophenyl)acetamide
• IUPAC Traditional name: N-(4-amino-2-cyanophenyl)acetamide
• Synonyms: N1-(4-amino-2-cyanophenyl)acetamide

Database IDs

• MDL Number: MFCD00115481
• PubChem SID: 162043478
• PubChem CID: 2774168

CALCULATED PROPERTIES

• Acid pKa: 13.506025
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.23758061
• LogD (pH = 7.4): 0.23811921
• Log P: 0.23812641
• Molar Refractivity: 51.343 cm^3
• Polarizability: 18.18575 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful