3-(Dicyanomethylidene)indan-1-one

C₁₂H₆N₂OCAS 1080-74-6194.19 g/mol

Open in Covalent MOL file

Alkene Ketone Nitrile

Properties

Molecular formula: C₁₂H₆N₂O
Molar mass: 194.19 g/mol
Exact mass: 194.0480 Da
logP: 2.07Crippen estimate
Polar surface area: 64.7 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 0

Identifiers

CAS number

1080-74-6

SMILES

C1C(=C(C#N)C#N)C2=CC=CC=C2C1=O

InChIKey

QNVKZKOSAXYVFZ-UHFFFAOYSA-N

InChI

InChI=1S/C12H6N2O/c13-6-8(7-14)11-5-12(15)10-4-2-1-3-9(10)11/h1-4H,5H2

Weigh it out

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

Work with 3-(Dicyanomethylidene)indan-1-one

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

1,3-Indandione606-23-557 % similar 2-(Dicyanomethylene)-1,3-indandione16954-74-847 % similar 1-(2-Hydroxyphenyl)-3-phenyl-1,3-propanedione1469-94-938 % similar 2-Chloro-β-oxobenzenepropanenitrile40018-25-538 % similar 2,3-Dihydro-1-oxo-1H-indene-4-carbonitrile60899-34-536 % similar Benzoylacetonitrile614-16-435 % similar 2-[2-(2-Fluorophenyl)-2-oxoethyl]propanedinitrile312307-38-335 % similar 2,3-Dichloro-α-oxobenzeneacetonitrile77668-42-934 % similar

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

Elsewhere

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