4-Cyanoindole

C₉H₆N₂CAS 16136-52-0142.16 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

Danger

H302 Harmful if swallowed97.6% of notifiers
H315 Causes skin irritation100% of notifiers
H317 May cause an allergic skin reaction97.6% of notifiers
H318 Causes serious eye damage97.6% of notifiers
H335 May cause respiratory irritation97.6% of notifiers

Aggregated from 42 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+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

16136-52-0

SMILES

C1=CC(=C2C=CNC2=C1)C#N

InChIKey

CEUFGDDOMXCXFW-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with 4-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-Indazole-4-carbonitrile861340-10-553 % similar 1-Naphthalenecarbonitrile86-53-350 % similar 1H-Pyrrolo(2,3-b)pyridine-4-carbonitrile344327-11-349 % similar 4-Chloroindole25235-85-248 % similar 4-Bromoindole52488-36-548 % similar 4-Methylindole16096-32-547 % similar 1H-Indol-4-ol2380-94-147 % similar 4-Fluoroindole387-43-947 % 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 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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