3,5-Dimethyl-4-nitrobenzoic acid

C9H9NO4CAS 3095-38-3195.17 g/mol

Open in Covalent MOL file
N+OO−OOH
Carboxylic acidNitro

Properties

Molecular formula
C9H9NO4
Molar mass
195.17 g/mol
Exact mass
195.0532 Da
logP
1.91Crippen estimate
Polar surface area
80.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, P501

Identifiers

CAS number
3095-38-3
SMILES
CC1=CC(=CC(=C1[N+](=O)[O-])C)C(=O)O
InChIKey
RBAVFNOGEPCOQI-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO4/c1-5-3-7(9(11)12)4-6(2)8(5)10(13)14/h3-4H,1-2H3,(H,11,12)

Weigh it out

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Work with 3,5-Dimethyl-4-nitrobenzoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Methyl-4-nitrobenzoic acid3113-71-166 % similar 4-Methyl-3,5-dinitrobenzoic acid16533-71-462 % similar 4-Methyl-3-nitrobenzoic acid96-98-062 % similar 5-Nitroisophthalic acid618-88-260 % similar 3,5-Dinitrobenzoic acid99-34-360 % similar 3-Methyl-2-nitrobenzoic acid5437-38-757 % similar 3,5-Dimethyl-4-nitrophenol5344-97-857 % similar Nitromesitylene603-71-456 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Ethyl-2,3-pyridinedicarboxylic acid102268-15-5 4-Ethyl-3-nitrobenzoic acid103440-95-5 2-Hydroxyhippuric acid16555-77-4 3-(4-Nitrophenyl)propionic acid16642-79-8 3-(3-Nitrophenyl)propionic acid1664-57-9 2-(4-Nitrophenyl)propionic acid19910-33-9 2-Methyl-3-nitrobenzeneacetic acid23876-15-5 Methyl 3-methyl-4-nitrobenzoate24078-21-5

Elsewhere

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