4-Butyrylamino-3-methyl-5-nitrobenzoic acid methyl ester

C13H16N2O5CAS 152628-01-8280.28 g/mol

Open in Covalent MOL file
OHNOON+OO−
EsterNitro

Properties

Molecular formula
C13H16N2O5
Molar mass
280.28 g/mol
Exact mass
280.1059 Da
logP
3.08Crippen estimate
Polar surface area
102.0 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
5

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

Identifiers

CAS number
152628-01-8
SMILES
CCCC(O)=Nc1c(C)cc(C(=O)OC)cc1[N+](=O)[O-]
InChIKey
IGCBUUTXGYCQAI-UHFFFAOYSA-N
InChI
InChI=1S/C13H16N2O5/c1-4-5-11(16)14-12-8(2)6-9(13(17)20-3)7-10(12)15(18)19/h6-7H,4-5H2,1-3H3,(H,14,16)

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Names and synonyms

1 names
  • Benzoic acid, 3-methyl-5-nitro-4-[(1-oxobutyl)amino]-, methyl ester

Work with 4-Butyrylamino-3-methyl-5-nitrobenzoic acid methyl ester

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

Methyl 3-methyl-4-nitrobenzoate24078-21-553 % similar Methyl 3-nitro-4-methylbenzoate7356-11-853 % similar Methyl 4-fluoro-3-nitrobenzoate329-59-947 % similar Methyl 4-iodo-3-nitrobenzoate89976-27-247 % similar Methyl 4-hydroxy-3-nitrobenzoate99-42-347 % similar Dimethyl nitroterephthalate5292-45-546 % similar Methyl 4-chloro-3-nitrobenzoate14719-83-645 % similar Methyl 4-bromo-3-nitrobenzoate2363-16-845 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Z-D-Gln-oh13139-52-1 L-Aspartyl-L-phenylalanine13433-09-5 N2-[(Phenylmethoxy)carbonyl]-L-glutamine2650-64-8

Elsewhere

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