6-Isopropylchromone-3-carbonitrile

C₁₃H₁₁NO₂CAS 50743-32-3213.24 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₃H₁₁NO₂
Molar mass: 213.24 g/mol
Exact mass: 213.0790 Da
logP: 2.79Crippen estimate
Polar surface area: 54.0 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled100% of notifiers
H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers

Aggregated from the 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, P321, P330, P332+P317, P337+P317, P362+P364, P501

Identifiers

CAS number

50743-32-3

SMILES

CC(C)C1=CC2=C(C=C1)OC=C(C2=O)C#N

InChIKey

IMVAJLIIWCJMJP-UHFFFAOYSA-N

InChI

InChI=1S/C13H11NO2/c1-8(2)9-3-4-12-11(5-9)13(15)10(6-14)7-16-12/h3-5,7-8H,1-2H3

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Names and synonyms

1 names

3-Cyano-6-isopropylchromone

Work with 6-Isopropylchromone-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-methylchromone50743-18-565 % similar 6-Chloro-4-oxo-4H-1-benzopyran-3-carbonitrile50743-20-961 % similar 6-Bromochromone-3-carbonitrile52817-13-761 % similar 3-Formyl-6-isopropylchromone49619-58-159 % similar 4-Oxo-4H-chromene-3-carbonitrile50743-17-459 % similar 6,8-Dichloro-3-cyanochromone72798-32-441 % similar 2-Isopropylthioxanthone5495-84-141 % similar Amlexanox68302-57-837 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Benzyl-3-carboxypyridinium hydroxide inner salt15990-43-9 N-Benzoyl-N-phenylhydroxylamine304-88-1 2-Methoxy-3-dibenzofuranamine5834-17-3 Salicylanilide87-17-2 Fenamic acid91-40-7 Benzyl nicotinate94-44-0

Elsewhere

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