4-formyl-3-nitrobenzonitrile

• ChemBase ID: 294549
• Molecular Formular: C8H4N2O3
• Molecular Mass: 176.12896
• Monoisotopic Mass: 176.022192
• SMILES: [O-][N+](=O)c1c(C=O)ccc(c1)C#N
• Canonical SMILES: O=Cc1ccc(cc1[N+](=O)[O-])C#N
• InChI: InChI=1S/C8H4N2O3/c9-4-6-1-2-7(5-11)8(3-6)10(12)13/h1-3,5H
• InChIKey: KNKVNTDAQHBEAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formyl-3-nitrobenzonitrile
• IUPAC Traditional name: 4-formyl-3-nitrobenzonitrile
• Synonyms: 4-Formyl-3-nitrobenzonitrile

Database IDs

• CAS Number: 90178-78-2
• MDL Number: MFCD10696869
• PubChem SID: 180680080
• PubChem CID: 13238550

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: 16.00602 Å^3
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%