3-Formyl-1H-indole-5-carbonitrile

C₁₀H₆N₂OCAS 17380-18-6170.17 g/mol

Open in Covalent MOL file

Aldehyde Nitrile

Properties

Molecular formula: C₁₀H₆N₂O
Molar mass: 170.17 g/mol
Exact mass: 170.0480 Da
Melting point: 256–258 °C
logP: 1.85Crippen estimate
Polar surface area: 56.6 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H317 May cause an allergic skin reaction97.5% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

17380-18-6

SMILES

N#Cc1ccc2[nH]cc(C=O)c2c1

InChIKey

NVBCFOQYDFKXJJ-UHFFFAOYSA-N

InChI

InChI=1S/C10H6N2O/c11-4-7-1-2-10-9(3-7)8(6-13)5-12-10/h1-3,5-6,12H

Weigh it out

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

Names and synonyms

4 names

1H-Indole-5-carbonitrile, 3-formyl-
Indole-5-carbonitrile, 3-formyl-
3-Formyl-5-cyano-1H-indole
5-Cyanoindole-3-carboxaldehyde

Work with 3-Formyl-1H-indole-5-carbonitrile

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

5-Fluoro-1H-indole-3-carbaldehyde2338-71-856 % similar 5-Methylindole-3-carboxaldehyde52562-50-256 % similar 5-Chloroindole-3-carboxaldehyde827-01-056 % similar 5-Bromoindole-3-carboxaldehyde877-03-256 % similar Indole-3-carbaldehyde487-89-856 % similar 5-Methoxyindole-3-carbaldehyde10601-19-154 % similar 3-Fluoro-4-formylbenzonitrile105942-10-750 % similar 5-Cyano-2-fluorobenzaldehyde146137-79-350 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Hydroxybenzylidenemalononitrile3785-90-8 3-Formyl-1H-indole-6-carbonitrile83783-33-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook