1H-Indole-6-carbonitrile

C9H6N2CAS 15861-36-6142.16 g/mol

Open in Covalent MOL file
NNH
Nitrile

Properties

Molecular formula
C9H6N2
Molar mass
142.16 g/mol
Exact mass
142.0531 Da
Melting point
129–130 °C
logP
2.04Crippen estimate
Polar surface area
39.6 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
0

Hazards

Danger
Acute Toxic (GHS06)Irritant (GHS07)

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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
15861-36-6
SMILES
N#Cc1ccc2cc[nH]c2c1
InChIKey
SZSZDBFJCQKTRG-UHFFFAOYSA-N
InChI
InChI=1S/C9H6N2/c10-6-7-1-2-8-3-4-11-9(8)5-7/h1-5,11H

Weigh it out

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

Names and synonyms

2 names
  • Indole-6-carbonitrile
  • 6-Cyanoindole

Work with 1H-Indole-6-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

6-Hydroxyindole2380-86-152 % similar 4-Bromo-1H-indole-6-carbonitrile374633-29-150 % similar 2-Naphthalenecarbonitrile613-46-750 % similar 1H-Pyrrolo(2,3-b)pyridine-5-carbonitrile517918-95-549 % similar 6-Methylindole3420-02-848 % similar 6-Hydroxymethylindole1075-26-947 % similar 6-Iodo-1H-indole115666-47-247 % similar 6-Chloroindole17422-33-247 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Indole-5-carbonitrile15861-24-2 4-Cyanoindole16136-52-0 2-Cyanobenzeneacetonitrile3759-28-2 5-Methylisophthalonitrile39718-07-5 3-Cyanoindole5457-28-3 4-Methylphthalonitrile63089-50-9 4-Cyanophenylacetonitrile876-31-3 7-Cyanoindole96631-87-7

Elsewhere

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