3-Cyanoindole

C₉H₆N₂CAS 5457-28-3142.16 g/mol

Open in Covalent MOL file

Nitrile

Properties

Molecular formula: C₉H₆N₂
Molar mass: 142.16 g/mol
Exact mass: 142.0531 Da
logP: 2.04Crippen estimate
Polar surface area: 39.6 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin91.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled91.3% of notifiers
H335 May cause respiratory irritation97.8% of notifiers

Aggregated from 46 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

5457-28-3

SMILES

C1=CC=C2C(=C1)C(=CN2)C#N

InChIKey

CHIFTAQVXHNVRW-UHFFFAOYSA-N

InChI

InChI=1S/C9H6N2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H

Weigh it out

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

Names and synonyms

1 names

Indole-3-carbonitrile

Reactions

Indole-3-carbonitrileproduct

Work with 3-Cyanoindole

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

1H-Pyrrolo[2,3-b]pyridine-3-carbonitrile4414-89-555 % similar 3-Cyano-1H-indole-5-carboxylic acid889942-87-449 % similar Indole-3-acetonitrile771-51-748 % similar 3-Bromoindole1484-27-147 % similar 3,3′-Diindolylmethane1968-05-447 % similar Indoxyl480-93-347 % similar Skatole83-34-147 % similar Phthalonitrile91-15-644 % similar

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

Same formula

Indole-5-carbonitrile15861-24-2 1H-Indole-6-carbonitrile15861-36-6 4-Cyanoindole16136-52-0 2-Cyanobenzeneacetonitrile3759-28-2 5-Methylisophthalonitrile39718-07-5 4-Methylphthalonitrile63089-50-9 4-Cyanophenylacetonitrile876-31-3

Elsewhere

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