chempirical

Methyl 3-nitroanthranilate

C8H8N2O4CAS 57113-91-4196.16 g/mol

Open in Covalent MOL file
OON+OO−H2N
EsterNitroPrimary amine

Properties

Molecular formula
C8H8N2O4
Molar mass
196.16 g/mol
Exact mass
196.0484 Da
Melting point
95–96 °C
logP
0.96Crippen estimate
Polar surface area
95.5 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
2

Identifiers

CAS number
57113-91-4
SMILES
COC(=O)c1cccc([N+](=O)[O-])c1N
InChIKey
HDCLJQZLTMJECA-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2O4/c1-14-8(11)5-3-2-4-6(7(5)9)10(12)13/h2-4H,9H2,1H3

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Names and synonyms

4 names
  • Benzoic acid, 2-amino-3-nitro-, methyl ester
  • Anthranilic acid, 3-nitro-, methyl ester
  • Methyl 2-Amino-3-nitrobenzoate
  • 2-Amino-3-nitrobenzoic acid methyl ester

Work with Methyl 3-nitroanthranilate

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 2-nitrobenzoate606-27-974 % similar Dimethyl 3-nitrophthalate13365-26-973 % similar Methyl 3-nitrosalicylate22621-41-669 % similar 2-Fluoro-3-nitrobenzoic acid methyl ester946126-94-969 % similar 1-Methyl 3-nitro-1,2-benzenedicarboxylate21606-04-264 % similar 2-(Bromomethyl)-3-nitrobenzoic acid methyl ester98475-07-164 % similar 2-Amino-3-nitrobenzoic acid606-18-862 % similar Methyl 4-amino-2,3-difluoro-5-nitrobenzoate284030-58-661 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-Methoxy-3-nitrobenzamide10397-58-7 Methyl 4-amino-3-nitrobenzoate3987-92-6 4-(Methylamino)-3-nitrobenzoic acid41263-74-5

Elsewhere

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