4-Bromo-1H-indole-6-carbonitrile

C₉H₅BrN₂CAS 374633-29-1221.06 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₉H₅BrN₂
Molar mass: 221.06 g/mol
Exact mass: 219.9636 Da
logP: 2.80Crippen 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 skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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

374633-29-1

SMILES

N#Cc1cc(Br)c2cc[nH]c2c1

InChIKey

LIXMZLHXLYDHRO-UHFFFAOYSA-N

InChI

InChI=1S/C9H5BrN2/c10-8-3-6(5-11)4-9-7(8)1-2-12-9/h1-4,12H

Weigh it out

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

Names and synonyms

1 names

1H-Indole-6-carbonitrile, 4-bromo-

Work with 4-Bromo-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

1H-Indole-6-carbonitrile15861-36-650 % similar 4-Bromo-6-(trifluoromethyl)-1H-indole1000342-93-749 % similar 4-Bromoindole52488-36-547 % similar Indole-5-carbonitrile15861-24-246 % similar 3-Bromo-4-methylbenzonitrile42872-74-246 % similar Bromoxynil1689-84-546 % similar 4-Bromo-1H-pyrrolo(2,3-c)pyridine69872-17-943 % similar Methyl 4-bromo-1H-indole-6-carboxylate882679-96-142 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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