Rel-(3aR,7aS)-Hexahydro-1H-isoindole-1,3(2H)-dione

C8H11NO2CAS 7506-66-3153.18 g/mol

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OHNO

Properties

Molecular formula
C8H11NO2
Molar mass
153.18 g/mol
Exact mass
153.0790 Da
Melting point
132 °C
logP
1.29Crippen estimate
Polar surface area
49.7 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
0
Stereocentres
S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
7506-66-3
SMILES
O=C1N=C(O)[C@H]2CCCC[C@@H]12
InChIKey
WLDMPODMCFGWAA-OLQVQODUNA-N
InChI
InChI=1/C8H11NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h5-6H,1-4H2,(H,9,10,11)/t5-,6+

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Names and synonyms

7 names
  • 1H-Isoindole-1,3(2H)-dione, hexahydro-, (3aR,7aS)-rel-
  • 1,2-Cyclohexanedicarboximide, cis-
  • 1H-Isoindole-1,3(2H)-dione, hexahydro-, cis-
  • cis-1,2-Cyclohexanedicarboximide
  • cis-Hexahydro-1H-isoindole-1,3(2H)-dione
  • cis-Hexahydrophthalimide
  • cis-Perhydrophthalimide

Work with Rel-(3aR,7aS)-Hexahydro-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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Hexahydro-1H-isoindole-1,3(2H)-dione1444-94-6Stereo not defined

Similar compounds

Tetrahydrocyclopenta[c]pyrrole-1,3(2H,3aH)-dione5763-44-092 % similar cis-1,2,3,6-Tetrahydrophthalimide1469-48-357 % similar 1,2,3,6-Tetrahydrophthalimide85-40-557 % similar 1,2-Cyclohexanedicarboxylic acid1687-30-543 % similar (±)-trans-1,2-Cyclohexanedicarboxylic acid2305-32-043 % similar (1R,2R)-(-)-1,2-Cyclohexanedicarboxylic acid46022-05-343 % similar cis-1,2-Cyclohexanedicarboxylic acid610-09-343 % similar 3a,4,7,7a-Tetrahydro-4,7-methano-1H-isoindole-1,3(2H)-dione3647-74-340 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,5-Dimethoxyaniline102-56-7 3,5-Dimethoxyaniline10272-07-8 Octopamine104-14-3 (alphaR)-alpha-Amino-1,4-cyclohexadiene-1-acetic acid26774-88-9 2,6-Dimethoxyaniline2734-70-5 2,4-Dimethoxyaniline2735-04-8 1-Cyanocyclobutanecarboxylic acid ethyl ester28246-87-9

Elsewhere

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