3-Methyl-4-nitrobenzamide

C8H8N2O3CAS 99584-85-7180.16 g/mol

Open in Covalent MOL file
ONH2N+OO−
AmideNitro

Properties

Molecular formula
C8H8N2O3
Molar mass
180.16 g/mol
Exact mass
180.0535 Da
logP
1.00Crippen estimate
Polar surface area
86.2 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+P265, P280, P305+P351+P338, P337+P317

Identifiers

CAS number
99584-85-7
SMILES
CC1=C(C=CC(=C1)C(=O)N)[N+](=O)[O-]
InChIKey
BCAAGQMIPKPDDX-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2O3/c1-5-4-6(8(9)11)2-3-7(5)10(12)13/h2-4H,1H3,(H2,9,11)

Weigh it out

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Work with 3-Methyl-4-nitrobenzamide

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 acid3113-71-167 % similar 3-Methyl-4-nitrobenzhydrazide72198-83-566 % similar Methyl 3-methyl-4-nitrobenzoate24078-21-563 % similar 3-Methyl-4-nitroaniline611-05-258 % similar 3,4-Dimethylbenzamide5580-33-657 % similar 4-Nitro-m-xylene89-87-257 % similar 3'-Nitro-4'-methylacetophenone5333-27-756 % similar 4-Methyl-3-nitrobenzoyl chloride10397-30-555 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-((4-Aminophenyl)amino)-2-oxoacetic acid103-92-4 Nitroacetanilide104-04-1 3-Nitroacetanilide122-28-1 4-Methyl-3-nitrobenzamide19013-11-7 3,4-(Methylenedioxy)benzohydrazide22026-39-7 N-(2-Nitrophenyl)acetamide552-32-9 Nicotinuric acid583-08-4

Elsewhere

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