benzene-1,3,5-tricarbonitrile

• ChemBase ID: 180044
• Molecular Formular: C9H3N3
• Molecular Mass: 153.14022
• Monoisotopic Mass: 153.03269711
• SMILES: c1(cc(cc(c1)C#N)C#N)C#N
• Canonical SMILES: N#Cc1cc(C#N)cc(c1)C#N
• InChI: InChI=1S/C9H3N3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3H
• InChIKey: SGLGUTWNGVJXPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,3,5-tricarbonitrile
• IUPAC Traditional name: benzene-1,3,5-tricarbonitrile
• Synonyms: 1,3,5-Tricyanobenzene

Database IDs

• CAS Number: 88830-25-5
• PubChem SID: 164235954
• PubChem CID: 82587

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5415344
• LogD (pH = 7.4): 1.5415344
• Log P: 1.5415344
• Molar Refractivity: 43.2228 cm^3
• Polarizability: 15.8175535 Å^3
• Polar Surface Area: 71.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true