chempirical

4-Cyanoindole

C9H6N2CAS 16136-52-0142.16 g/mol

Open in Covalent MOL file
NHN
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 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
0

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
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

Elsewhere

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