chempirical

7-Nitro-1H-indole-2-carboxylic acid

C9H6N2O4CAS 6960-45-8206.16 g/mol

Open in Covalent MOL file
OOHN+OO−NH
Carboxylic acidNitro

Properties

Molecular formula
C9H6N2O4
Molar mass
206.16 g/mol
Exact mass
206.0328 Da
Melting point
231 °C
logP
1.77Crippen estimate
Polar surface area
96.2 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
2

Identifiers

CAS number
6960-45-8
SMILES
O=C(O)c1cc2cccc([N+](=O)[O-])c2[nH]1
InChIKey
BIUCOFQROHIAEO-UHFFFAOYSA-N
InChI
InChI=1S/C9H6N2O4/c12-9(13)6-4-5-2-1-3-7(11(14)15)8(5)10-6/h1-4,10H,(H,12,13)

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

Names and synonyms

6 names
  • 1H-Indole-2-carboxylic acid, 7-nitro-
  • Indole-2-carboxylic acid, 7-nitro-
  • 7-Nitroindol-2-carboxylic acid
  • 7-Nitro-2-indolecarboxylic acid
  • NSC 69877
  • CRT 0044876

Work with 7-Nitro-1H-indole-2-carboxylic 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

Ethyl 7-nitroindole-2-carboxylate6960-46-960 % similar 7-Chloro-1H-indole-2-carboxylic acid28899-75-460 % similar 7-Methyl-1H-indole-2-carboxylic acid18474-60-757 % similar 2-Chloro-6-nitrobenzoic acid5344-49-053 % similar 2-Bromo-3-nitrobenzoic acid573-54-652 % similar 2-Nitrobenzoic acid552-16-951 % similar 2-Chloro-3-nitrobenzoic acid3970-35-250 % similar 3-Nitrosalicylic acid85-38-150 % similar

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

Same formula

Benzimidazole-5,6-dicarboxylic acid10351-75-4 2-Methyl-5-nitro-1H-isoindole-1,3(2H)-dione41663-84-7

Elsewhere

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