chempirical

2-Nitro-1,3-benzenedicarboxylic acid

C8H5NO6CAS 21161-11-5211.13 g/mol

Open in Covalent MOL file
OHOOOHN+OO−
Carboxylic acidNitro

Properties

Molecular formula
C8H5NO6
Molar mass
211.13 g/mol
Exact mass
211.0117 Da
Melting point
300 °C
logP
0.99Crippen estimate
Polar surface area
117.7 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
21161-11-5
SMILES
O=C(O)c1cccc(C(=O)O)c1[N+](=O)[O-]
InChIKey
CAHWDGJDQYAFHM-UHFFFAOYSA-N
InChI
InChI=1S/C8H5NO6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H,(H,10,11)(H,12,13)

Weigh it out

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

Names and synonyms

3 names
  • 1,3-Benzenedicarboxylic acid, 2-nitro-
  • 2-Nitroisophthalic acid
  • 3-Carboxy-2-nitrobenzoic acid

Work with 2-Nitro-1,3-benzenedicarboxylic acid

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

3-Chloro-2-nitrobenzoic acid4771-47-579 % similar 3-Hydroxy-2-nitrobenzoic acid602-00-679 % similar 3-Fluoro-2-nitrobenzoic acid1000339-51-476 % similar 3-Methyl-2-nitrobenzoic acid5437-38-776 % similar 3-Methoxy-2-nitrobenzoic acid4920-80-372 % similar 2-Nitrobenzoic acid552-16-967 % similar 2-Chloro-3-nitrobenzoic acid3970-35-264 % similar 3-Nitrosalicylic acid85-38-164 % similar

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

Same formula

3-Nitrophthalic acid603-11-2 4-Nitrophthalic acid610-27-5 Nitroterephthalic acid610-29-7 5-Nitroisophthalic acid618-88-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook