3-Cyanocoumarin

C10H5NO2CAS 15119-34-3171.15 g/mol

Open in Covalent MOL file
NOO
Nitrile

Properties

Molecular formula
C10H5NO2
Molar mass
171.15 g/mol
Exact mass
171.0320 Da
Melting point
185–186 °C
logP
1.66Crippen estimate
Polar surface area
54.0 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 6 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
15119-34-3
SMILES
N#Cc1cc2ccccc2oc1=O
InChIKey
QKJALQPLNMEDAV-UHFFFAOYSA-N
InChI
InChI=1S/C10H5NO2/c11-6-8-5-7-3-1-2-4-9(7)13-10(8)12/h1-5H

Weigh it out

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

Names and synonyms

5 names
  • 2H-1-Benzopyran-3-carbonitrile, 2-oxo-
  • Coumarin, 3-cyano-
  • 2-Oxo-2H-1-benzopyran-3-carbonitrile
  • 2-Oxochromene-3-carbonitrile
  • 2-Oxo-2H-chromene-3-carbonitrile

Work with 3-Cyanocoumarin

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

3-Cyano-7-hydroxycoumarin19088-73-467 % similar 3-Cyano-7-ethoxycoumarin117620-77-656 % similar 3-Aminocoumarin1635-31-054 % similar 3-Hydroxycoumarin939-19-554 % similar 2,3-Dicyanonaphthalene22856-30-050 % similar 3-Acetylcoumarin3949-36-848 % similar Coumarin-3-carboxylic acid531-81-748 % similar 3-(Bromoacetyl)coumarin29310-88-144 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Oxo-4H-chromene-3-carbonitrile50743-17-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook