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

C₁₃H₁₆N₂O₅CAS 152628-01-8280.28 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₃H₁₆N₂O₅
Molar mass: 280.28 g/mol
Exact mass: 280.1059 Da
logP: 3.08Crippen estimate
Polar surface area: 102.0 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 5

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)

Weigh it out

Type any one amount. The others follow from the molar mass.

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-hydroxy-3-nitrobenzoate99-42-347 % similar Dimethyl nitroterephthalate5292-45-546 % similar Dimethyl 5-nitroisophthalate13290-96-544 % similar Methyl 3,5-dinitrobenzoate2702-58-144 % similar 1-Methyl 2-nitro-1,4-benzenedicarboxylate35092-89-844 % 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

PubChem CAS Common Chemistry NIST WebBook