5-Nitroindole-3-carboxylic acid

C9H6N2O4CAS 6958-37-8206.16 g/mol

Open in Covalent MOL file
N+OO−NHOOH
Carboxylic acidNitro

Properties

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

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 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
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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