chempirical

Methyl 4-amino-3-nitrobenzoate

C8H8N2O4CAS 3987-92-6196.16 g/mol

Open in Covalent MOL file
OONH2N+OO−
EsterNitroPrimary amine

Properties

Molecular formula
C8H8N2O4
Molar mass
196.16 g/mol
Exact mass
196.0484 Da
Melting point
204–207 °C
logP
0.96Crippen estimate
Polar surface area
95.5 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
2

Identifiers

CAS number
3987-92-6
SMILES
COC(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIKey
HNTLUEZVPLRQEV-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2O4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,9H2,1H3

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

Names and synonyms

6 names
  • Benzoic acid, 4-amino-3-nitro-, methyl ester
  • 4-Methoxycarbonyl-2-nitroaniline
  • 4-Amino-3-nitrobenzoic acid methyl ester
  • Methyl 3-nitro-4-aminobenzoate
  • 1-Amino-2-nitro-4-(methoxycarbonyl)benzene
  • 2-Nitro-4-carbomethoxyaniline

Work with Methyl 4-amino-3-nitrobenzoate

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

Dimethyl nitroterephthalate5292-45-571 % similar Methyl 3-nitro-4-methylbenzoate7356-11-869 % similar Methyl 4-fluoro-3-nitrobenzoate329-59-967 % similar Methyl 4-hydroxy-3-nitrobenzoate99-42-367 % similar Methyl 3-methyl-4-nitrobenzoate24078-21-565 % similar Methyl 4-formyl-3-nitrobenzoate153813-69-564 % similar Methyl 3-fluoro-4-nitrobenzoate185629-31-664 % similar 1-Methyl 4-borono-3-nitrobenzoate85107-55-763 % similar

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

Same formula

4-Methoxy-3-nitrobenzamide10397-58-7 4-(Methylamino)-3-nitrobenzoic acid41263-74-5 Methyl 3-nitroanthranilate57113-91-4

Elsewhere

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