chempirical

5-Nitro-1H-indole-3-carbaldehyde

C9H6N2O3CAS 6625-96-3190.16 g/mol

Open in Covalent MOL file
N+OO−NHO
AldehydeNitro

Properties

Molecular formula
C9H6N2O3
Molar mass
190.16 g/mol
Exact mass
190.0378 Da
logP
1.89Crippen estimate
Polar surface area
76.0 Ų
H-bond donors / acceptors
1 / 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
6625-96-3
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])C(=CN2)C=O
InChIKey
PHKYMSLVWLYDKP-UHFFFAOYSA-N
InChI
InChI=1S/C9H6N2O3/c12-5-6-4-10-9-2-1-7(11(13)14)3-8(6)9/h1-5,10H

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Work with 5-Nitro-1H-indole-3-carbaldehyde

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

2,4-Dinitrobenzaldehyde528-75-655 % similar 2-Methyl-5-nitro-1H-indole-3-carbaldehyde3558-17-654 % similar 5-Nitroindole-3-carboxylic acid6958-37-854 % similar 5-Fluoro-1H-indole-3-carbaldehyde2338-71-854 % similar 2-Hydroxy-4-nitrobenzaldehyde2460-58-454 % similar 5-Methylindole-3-carboxaldehyde52562-50-254 % similar 5-Chloroindole-3-carboxaldehyde827-01-054 % similar 5-Bromoindole-3-carboxaldehyde877-03-254 % similar

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

Same formula

7-Nitro-1H-indole-3-carboxaldehyde10553-14-7 4-Nitrobenzoylacetonitrile3383-43-5 Nitroxoline4008-48-4 3-Nitro-4-quinolinol50332-66-6 4-Nitroquinoline 1-oxide56-57-5

Elsewhere

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