2-aminobenzene-1,3-dicarbonitrile

• ChemBase ID: 245048
• Molecular Formular: C8H5N3
• Molecular Mass: 143.1454
• Monoisotopic Mass: 143.04834718
• SMILES: c1(c(C#N)cccc1C#N)N
• Canonical SMILES: N#Cc1cccc(c1N)C#N
• InChI: InChI=1S/C8H5N3/c9-4-6-2-1-3-7(5-10)8(6)11/h1-3H,11H2
• InChIKey: OEVXGSUDJYKUQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminobenzene-1,3-dicarbonitrile
• IUPAC Traditional name: 2-aminobenzene-1,3-dicarbonitrile
• Synonyms: 2-aminobenzene-1,3-dicarbonitrile

Database IDs

• MDL Number: MFCD00052866
• PubChem SID: 164300958
• PubChem CID: 10931545

CALCULATED PROPERTIES

• Acid pKa: 16.423115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.856507
• LogD (pH = 7.4): 0.8565122
• Log P: 0.85651225
• Molar Refractivity: 42.2016 cm^3
• Polarizability: 15.129245 Å^3
• Polar Surface Area: 73.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.659

Product Information

• Purity: 95%