chempirical

1,3-Dihydro-1-oxoisobenzofuran-5-carbonitrile

C9H5NO2CAS 82104-74-3159.14 g/mol

Open in Covalent MOL file
NOO
EsterLactoneNitrile

Properties

Molecular formula
C9H5NO2
Molar mass
159.14 g/mol
Exact mass
159.0320 Da
Melting point
202 °C
logP
1.23Crippen estimate
Polar surface area
50.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number
82104-74-3
SMILES
N#Cc1ccc2c(c1)COC2=O
InChIKey
XEEGWTLAFIZLSF-UHFFFAOYSA-N
InChI
InChI=1S/C9H5NO2/c10-4-6-1-2-8-7(3-6)5-12-9(8)11/h1-3H,5H2

Weigh it out

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

Names and synonyms

6 names
  • 5-Cyanophthalide
  • 5-Isobenzofurancarbonitrile, 1,3-dihydro-1-oxo-
  • 1,3-Dihydro-1-oxo-5-isobenzofurancarbonitrile
  • 1-Oxo-1,3-dihydroisobenzofuran-5-carbonitrile
  • 1-Oxo-3H-2-benzofuran-5-carbonitrile
  • 1-Oxo-1,3-dihydro-2-benzofuran-5-carbonitrile

Work with 1,3-Dihydro-1-oxoisobenzofuran-5-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

5-Hydroxyphthalide55104-35-359 % similar 5-Bromophthalide64169-34-255 % similar 5-Aminophthalide65399-05-555 % similar Phthalide87-41-254 % similar 5-Phenoxy-1(3H)-isobenzofuranone57830-14-554 % similar Methyl 1-oxo-1,3-dihydro-2-benzofuran-5-carboxylate23405-32-551 % similar 1,3-Dihydro-1-oxoisobenzofuran-5-carboxylic acid4792-29-451 % similar Methyl 4-cyano-2-methylbenzoate103261-67-249 % similar

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

Elsewhere

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