2-(4-Oxocyclohexyl)-1H-isoindole-1,3(2H)-dione

C14H13NO3CAS 104618-32-8243.26 g/mol

Open in Covalent MOL file
ONOO
AmideKetoneLactam

Properties

Molecular formula
C14H13NO3
Molar mass
243.26 g/mol
Exact mass
243.0895 Da
logP
1.79Crippen estimate
Polar surface area
54.5 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 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
104618-32-8
SMILES
O=C1CCC(N2C(=O)c3ccccc3C2=O)CC1
InChIKey
PWUJQPNLEZZILN-UHFFFAOYSA-N
InChI
InChI=1S/C14H13NO3/c16-10-7-5-9(6-8-10)15-13(17)11-3-1-2-4-12(11)14(15)18/h1-4,9H,5-8H2

Weigh it out

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

Names and synonyms

5 names
  • 1H-Isoindole-1,3(2H)-dione, 2-(4-oxocyclohexyl)-
  • 2-(4-Oxocyclohexyl)isoindoline-1,3-dione
  • 2-(4-Oxocyclohexyl)isoindole-1,3-dione
  • 2-(4-Oxocyclohexyl)-2,3-dihydro-1H-isoindole-1,3-dione
  • 4-Phthalimidocyclohexanone

Work with 2-(4-Oxocyclohexyl)-1H-isoindole-1,3(2H)-dione

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

Isopropylphthalimide304-17-650 % similar 2-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)pentanedioic acid2301-52-248 % similar N-Phthaloyl-L-glutamic acid340-90-948 % similar 4-Phenylcyclohexanone4894-75-146 % similar Thalidomide50-35-145 % similar 4-Benzylaminocyclohexanone142009-99-245 % similar N-Phthaloyl-L-glutamine3343-29-144 % similar 1,3-Dihydro-1,3-dioxo-2H-isoindole-2-acetaldehyde2913-97-543 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-(Benzyloxy)-2-methyl-3-nitrobenzene20876-37-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook