CAS 939-79-7|4-Cyano-2-nitrotoluene|5-Cyano-2-methylnitrobenzene|4-Methyl-3-nitrobenzonitrile|4-methyl-3-nitrobenzonitrile|3-Nitro-p-tolunitrile|4-甲基-3-硝基苯甲腈|4-Methyl-3-nitrobenzonitrile|3-硝...

General Information

Structure

Molecular Formula

C₈H₆N₂O₂

Molecular Mass

162.14544

Exact Mass

162.04292744

Charge

InChI

InChI=1S/C8H6N2O2/c1-6-2-3-7(5-9)4-8(6)10(11)12/h2-4H,1H3

InChIKey

KOFBNBCOGKLUOM-UHFFFAOYSA-N

Canonic Smiles

N#Cc1ccc(c(c1)[N+](=O)[O-])C

Isomeric Smiles

N#Cc1cc(c(cc1)C)[N+](=O)[O-]

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.2827475

LogD (pH = 7.4)

2.2827475

Log P

2.2827475

Molar Refractivity

43.1413

Polarizability

15.813117

Polar Surface Area

66.93

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

4-Cyano-2-nitrotoluene5-Cyano-2-methylnitrobenzene4-Methyl-3-nitrobenzonitrile3-Nitro-p-tolunitrile4-甲基-3-硝基苯甲腈4-Methyl-3-nitrobenzonitrile3-硝基对甲苯腈3-Nitro-4-methylbenzonitrile2-Nitro-p-toluonitrile4-Methyl-3-nitrobenzonitrile3-Nitro-4-methylbenzonitrile

IUPAC name

4-methyl-3-nitrobenzonitrile

IUPAC Traditional name

4-methyl-3-nitrobenzonitrile

Names and Identifiers

Registration numbers

MDL Number

MFCD00031482

CAS Number

939-79-7

Beilstein Number

2047311