Pyrrole-2-carbonitrile

C₅H₄N₂CAS 4513-94-492.10 g/mol

Open in Covalent MOL file

Nitrile

Properties

Molecular formula: C₅H₄N₂
Molar mass: 92.10 g/mol
Exact mass: 92.0374 Da
Boiling point: 89–90 °C (at 1.6 Torr)
logP: 0.89Crippen estimate
Polar surface area: 39.6 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 0

Hazards

Danger

H302 Harmful if swallowed91.3% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation91.3% of notifiers
H318 Causes serious eye damage84.8% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation89.1% 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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

4513-94-4

SMILES

N#Cc1ccc[nH]1

InChIKey

BQMPGKPTOHKYHS-UHFFFAOYSA-N

InChI

InChI=1S/C5H4N2/c6-4-5-2-1-3-7-5/h1-3,7H

Weigh it out

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

Names and synonyms

3 names

1H-Pyrrole-2-carbonitrile
2-Cyanopyrrole
NSC 106054

Work with Pyrrole-2-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

Phthalonitrile91-15-639 % similar 2,6-Pyridinedicarbonitrile2893-33-638 % similar Benzonitrile100-47-038 % similar 4-Cyanoindole16136-52-038 % similar 7-Cyanoindole96631-87-738 % similar 1H-Pyrrolo[3,2-b]pyridine-5-carbonitrile146767-63-736 % similar 1H-Pyrrolo[2,3-b]pyridine-6-carbonitrile189882-33-536 % similar 9,10-Dicyanoanthracene1217-45-436 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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