2-amino-N-(cyanomethyl)benzamide

• ChemBase ID: 272401
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: c1(C(=O)NCC#N)c(N)cccc1
• Canonical SMILES: N#CCNC(=O)c1ccccc1N
• InChI: InChI=1S/C9H9N3O/c10-5-6-12-9(13)7-3-1-2-4-8(7)11/h1-4H,6,11H2,(H,12,13)
• InChIKey: XFEBQQHQDGKLTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(cyanomethyl)benzamide
• IUPAC Traditional name: 2-amino-N-(cyanomethyl)benzamide
• Synonyms: 2-amino-N-(cyanomethyl)benzamide

Database IDs

• MDL Number: MFCD14604398
• PubChem SID: 164328311
• PubChem CID: 21857766

CALCULATED PROPERTIES

• Acid pKa: 14.88633
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.40399894
• LogD (pH = 7.4): 0.40456122
• Log P: 0.4045684
• Molar Refractivity: 49.7974 cm^3
• Polarizability: 17.842535 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.077

Product Information

• Purity: 95%