4-Oxo-4H-chromene-3-carbonitrile

C₁₀H₅NO₂CAS 50743-17-4171.15 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₀H₅NO₂
Molar mass: 171.15 g/mol
Exact mass: 171.0320 Da
logP: 1.66Crippen estimate
Polar surface area: 54.0 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowed91.1% of notifiers
H312+H332 Harmful in contact with skin or if inhaled86.7% of notifiers
H312 Harmful in contact with skin97.8% of notifiers
H332 Harmful if inhaled97.8% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P317, P321, P330, P362+P364, P405, P501

Identifiers

CAS number

50743-17-4

SMILES

C1=CC=C2C(=C1)C(=O)C(=CO2)C#N

InChIKey

SFWNPLLGXKJESA-UHFFFAOYSA-N

InChI

InChI=1S/C10H5NO2/c11-5-7-6-13-9-4-2-1-3-8(9)10(7)12/h1-4,6H

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Names and synonyms

1 names

3-Cyanochromone

Work with 4-Oxo-4H-chromene-3-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

3-Cyano-6-methylchromone50743-18-563 % similar 6-Chloro-4-oxo-4H-1-benzopyran-3-carbonitrile50743-20-963 % similar 6-Bromochromone-3-carbonitrile52817-13-763 % similar 6-Isopropylchromone-3-carbonitrile50743-32-359 % similar 3-Bromochromone49619-82-154 % similar Isoflavone574-12-953 % similar 3-Formylchromone17422-74-151 % similar Chromone-3-carboxylic acid39079-62-448 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Cyanocoumarin15119-34-3

Elsewhere

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