Methyl 2-amino-5-nitrobenzoate

C8H8N2O4CAS 3816-62-4196.16 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
logP
0.96Crippen estimate
Polar surface area
95.5 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
3816-62-4
SMILES
COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])N
InChIKey
VOQBLPBLKSXCDB-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2O4/c1-14-8(11)6-4-5(10(12)13)2-3-7(6)9/h2-4H,9H2,1H3

Weigh it out

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

Work with Methyl 2-amino-5-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 4-nitrophthalate610-22-074 % similar Methyl 2-methoxy-5-nitrobenzoate34841-11-771 % similar Methyl 2-methyl-5-nitrobenzoate77324-87-969 % similar Methyl 5-nitrosalicylate17302-46-467 % similar Methyl 2-fluoro-5-nitrobenzoate2965-22-267 % similar Methyl 2-chloro-5-nitrobenzoate6307-82-067 % similar Methyl 2-bromo-5-nitrobenzoate6942-36-567 % similar Methyl 2-methyl-4-nitrobenzoate62621-09-465 % 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 Methyl 3-nitroanthranilate57113-91-4 2,5-Diaminoterephthalic acid945-30-2

Elsewhere

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