5-Nitroindole-3-carboxylic acid

C₉H₆N₂O₄CAS 6958-37-8206.16 g/mol

Open in Covalent MOL file

Carboxylic acid Nitro

Properties

Molecular formula: C₉H₆N₂O₄
Molar mass: 206.16 g/mol
Exact mass: 206.0328 Da
logP: 1.77Crippen estimate
Polar surface area: 96.2 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

6958-37-8

SMILES

C1=CC2=C(C=C1[N+](=O)[O-])C(=CN2)C(=O)O

InChIKey

OOOJXNVTVWRZMA-UHFFFAOYSA-N

InChI

InChI=1S/C9H6N2O4/c12-9(13)7-4-10-8-2-1-5(11(14)15)3-6(7)8/h1-4,10H,(H,12,13)

Weigh it out

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Names and synonyms

1 names

5-Nitro-1H-indole-3-carboxylic acid

Work with 5-Nitroindole-3-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

4-Nitrophthalic acid610-27-561 % similar 5-Nitroindazole-3-carboxylic acid78155-76-760 % similar 4,4'-Dinitrodiphenic acid20246-81-560 % similar 5-Bromo-1H-indole-3-carboxylic acid10406-06-158 % similar 2,5-Dinitrobenzoic acid610-28-658 % similar 2,4-Dinitrobenzoic acid610-30-058 % similar 5-Chloroindole-3-carboxylic acid10406-05-057 % similar 5-Fluoro-1H-indole-3-carboxylic acid23077-43-257 % similar

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

Same formula

Benzimidazole-5,6-dicarboxylic acid10351-75-4 5-Nitroindole-2-carboxylic acid16730-20-4 2-Methyl-5-nitro-1H-isoindole-1,3(2H)-dione41663-84-7 7-Nitro-1H-indole-2-carboxylic acid6960-45-8

Elsewhere

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