2-(5-methoxy-2-nitrophenyl)acetonitrile

• ChemBase ID: 798017
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: C(C#N)c1c(ccc(c1)OC)[N+](=O)[O-]
• Canonical SMILES: N#CCc1cc(OC)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H8N2O3/c1-14-8-2-3-9(11(12)13)7(6-8)4-5-10/h2-3,6H,4H2,1H3
• InChIKey: AAPROLSGJIZKSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methoxy-2-nitrophenyl)acetonitrile
• IUPAC Traditional name: 2-(5-methoxy-2-nitrophenyl)acetonitrile
• Synonyms: (5-Methoxy-2-nitro-phenyl)-acetonitrile; 2-NITRO-5-METHOXYPHENYLACETONITRILE

Database IDs

• CAS Number: 89302-15-8

CALCULATED PROPERTIES

• Acid pKa: 10.588966
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4512523
• LogD (pH = 7.4): 1.4509752
• Log P: 1.4512559
• Molar Refractivity: 49.1286 cm^3
• Polarizability: 18.291502 Å^3
• Polar Surface Area: 76.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%