5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C14H15NO2 — CID 18695843

IUPAC5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1NC(=O)C2CC(c3ccccc3)CCC12
InChIInChI=1S/C14H15NO2/c16-13-11-7-6-10(8-12(11)14(17)15-13)9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H,15,16,17)
InChIKeySHLALXCFPAKZHG-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.84
Rot. Bonds1

About 5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 18695843) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID18695843
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1NC(=O)C2CC(c3ccccc3)CCC12
InChIInChI=1S/C14H15NO2/c16-13-11-7-6-10(8-12(11)14(17)15-13)9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H,15,16,17)
InChIKeySHLALXCFPAKZHG-UHFFFAOYSA-N
XLogP1.84
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[(1S,2S,5R)-2,5-diphenylcyclohexyl]benzene
CID 100933620
(1S,2S,4R)-2-phenylbicyclo[2.2.1]heptan-7-one
CID 10607594
6,18-diphenylhexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosane-9,21-dione
CID 91570017
(3aR,5R,7aR)-2-(4-fluorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92539798
benzene;cyclopropylbenzene
CID 144638417
(3aR,5R,7aS)-2-(4-bromophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7298155
2-(4-iodophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 19644855
2-(4-hydroxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 59164706
(3aS,5R,7aR)-2-(4-chlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 100807704
(3aS,4aR,7aS,8aR)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 102422386
1-[(1R,2S,5R)-2,5-diphenylcyclohexyl]ethanone
CID 13397264
(3R,6S)-3,6-diphenylpiperazine-2,5-dione
CID 11323083

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 18695843) is 5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1NC(=O)C2CC(c3ccccc3)CCC12.
What is the InChIKey of 5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is SHLALXCFPAKZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c16-13-11-7-6-10(8-12(11)14(17)15-13)9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H,15,16,17).
What are the key properties of 5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 229.28 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 18695843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).