CAS 59382-59-1|3-(Methoxycarbonyl)-2-methylnitrobenzene|2-(Methoxycarbonyl)-6-nitrotoluene|methyl 2-methyl-3-nitrobenzoate|Methyl 2-methyl-3-nitrobenzoate|methyl 2-methyl-3-nitrobenzoate|Methyl 3-ni...

General Information

Structure

Molecular Formula

C₉H₉NO₄

Molecular Mass

195.17206

Exact Mass

195.05315777

Charge

InChI

InChI=1S/C9H9NO4/c1-6-7(9(11)14-2)4-3-5-8(6)10(12)13/h3-5H,1-2H3

InChIKey

CRZGFIMLHZTLGT-UHFFFAOYSA-N

Canonic Smiles

COC(=O)c1cccc(c1C)[N+](=O)[O-]

Isomeric Smiles

C(=O)(c1c(c(ccc1)[N+](=O)[O-])C)OC

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.4301283

LogD (pH = 7.4)

2.4301283

Log P

2.4301283

Molar Refractivity

49.445

Polarizability

18.454342

Polar Surface Area

69.44

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

3-(Methoxycarbonyl)-2-methylnitrobenzene2-(Methoxycarbonyl)-6-nitrotolueneMethyl 2-methyl-3-nitrobenzoate2-甲基-3-硝基苯甲酸甲酯Methyl 2-methyl-3-nitrobenzoate3-硝基-2-甲基苯甲酸甲酯Methyl 3-nitro-o-toluate2-Methyl-3-nitrobenzoic acid methyl ester

IUPAC Traditional name

methyl 2-methyl-3-nitrobenzoate

IUPAC name

methyl 2-methyl-3-nitrobenzoate

Names and Identifiers

Registration numbers

CAS Number

59382-59-1

MDL Number

MFCD00082564

Beilstein Number

1964020