3-formyl-4-nitrobenzonitrile

• ChemBase ID: 803569
• Molecular Formular: C8H4N2O3
• Molecular Mass: 176.12896
• Monoisotopic Mass: 176.022192
• SMILES: c1(cc(c(cc1)[N+](=O)[O-])C=O)C#N
• Canonical SMILES: O=Cc1cc(C#N)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H4N2O3/c9-4-6-1-2-8(10(12)13)7(3-6)5-11/h1-3,5H
• InChIKey: KVFQELNRGJIUKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-formyl-4-nitrobenzonitrile
• IUPAC Traditional name: 3-formyl-4-nitrobenzonitrile
• Synonyms: 3-FORMYL-4-NITROBENZONITRILE

Database IDs

• CAS Number: 90178-82-8

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4818286
• LogD (pH = 7.4): 1.4818286
• Log P: 1.4818286
• Molar Refractivity: 44.6841 cm^3
• Polarizability: 16.006 Å^3
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%