2-acetyl-6-amino-4-hydroxybenzonitrile

• ChemBase ID: 79815
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: N#Cc1c(cc(cc1N)O)C(=O)C
• Canonical SMILES: N#Cc1c(N)cc(cc1C(=O)C)O
• InChI: InChI=1S/C9H8N2O2/c1-5(12)7-2-6(13)3-9(11)8(7)4-10/h2-3,13H,11H2,1H3
• InChIKey: PBQZFGHPXIXUAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetyl-6-amino-4-hydroxybenzonitrile
• IUPAC Traditional name: 2-acetyl-6-amino-4-hydroxybenzonitrile
• Synonyms: 2-acetyl-6-amino-4-hydroxybenzonitrile

Database IDs

• MDL Number: MFCD00205611
• PubChem SID: 162044578
• PubChem CID: 2775492

CALCULATED PROPERTIES

• Acid pKa: 7.607548
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.25112322
• LogD (pH = 7.4): 0.046716835
• Log P: 0.25449824
• Molar Refractivity: 48.8637 cm^3
• Polarizability: 17.663158 Å^3
• Polar Surface Area: 87.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true