5-Cyanopyrimidine

C₅H₃N₃CAS 40805-79-6105.10 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₅H₃N₃
Molar mass: 105.10 g/mol
Exact mass: 105.0327 Da
logP: 0.35Crippen estimate
Polar surface area: 49.6 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 0

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled50% of notifiers
H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 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

40805-79-6

SMILES

C1=C(C=NC=N1)C#N

InChIKey

XVIAPHVAGFEFFN-UHFFFAOYSA-N

InChI

InChI=1S/C5H3N3/c6-1-5-2-7-4-8-3-5/h2-4H

Weigh it out

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

Names and synonyms

1 names

Pyrimidine-5-carbonitrile

Work with 5-Cyanopyrimidine

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

Nicotinonitrile100-54-952 % similar 5-Hydroxypyridine-3-carbonitrile152803-24-248 % similar 5-Bromonicotinonitrile35590-37-548 % similar 5-Methyl-3-pyridinecarbonitrile42885-14-348 % similar 5-Fluoro-3-pyridinecarbonitrile696-42-448 % similar 1H-Pyrazole-4-carbonitrile31108-57-348 % similar 4-Cyanopyridine100-48-148 % similar 1,4-Dicyanobenzene623-26-745 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-Pyrimidinecarbonitrile14080-23-0 Pyrazinecarbonitrile19847-12-2 Pyridazine-3-carbonitrile53896-49-4 4-Pyridazinecarbonitrile68776-62-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook