2-(4-iodophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C15H16INO2 — CID 2732410

IUPAC2-(4-iodophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCC2C(=O)N(c3ccc(I)cc3)C(=O)C2C1
InChIInChI=1S/C15H16INO2/c1-9-2-7-12-13(8-9)15(19)17(14(12)18)11-5-3-10(16)4-6-11/h3-6,9,12-13H,2,7-8H2,1H3
InChIKeyUXWPZSBSYLLGNE-UHFFFAOYSA-N
MW369.20 g/mol
LogP3.22
Rot. Bonds1

About 2-(4-iodophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-(4-iodophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 2732410) has the molecular formula C15H16INO2 and a molecular weight of 369.20 g/mol. Its IUPAC name is 2-(4-iodophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-iodophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID2732410
Molecular FormulaC15H16INO2
Molecular Weight369.20 g/mol
Exact Mass369.02
IUPAC Name2-(4-iodophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCC2C(=O)N(c3ccc(I)cc3)C(=O)C2C1
InChIInChI=1S/C15H16INO2/c1-9-2-7-12-13(8-9)15(19)17(14(12)18)11-5-3-10(16)4-6-11/h3-6,9,12-13H,2,7-8H2,1H3
InChIKeyUXWPZSBSYLLGNE-UHFFFAOYSA-N
XLogP3.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.20
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-iodophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Related Compounds

17-Phenyl-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (non-preferred name)
CID 3094929
ST4026792
CID 556822
2-(2-ethylphenyl)-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 2872879
(2R,6S)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 44392288
1-(2,5-Dimethylphenyl)-3-[(3,5-dimethylphenyl)methyl]pyrrolidine-2,5-dione
CID 2846955
2-(3-bromophenyl)-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 2855106
2-(4-fluorophenyl)-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 2860972
1-Phenyl-3-(1-phenylethyl)pyrrolidine-2,5-dione
CID 2865487
(2R,6S)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione
CID 44392302
1-(2,5-Dimethylphenyl)-3-methyl-4-(4-methylbenzyl)pyrrolidine-2,5-dione
CID 2865614
1-(4-Tert-butylphenyl)-3-phenylpyrrolidine-2,5-dione
CID 2825989
2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 2873023

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-(4-iodophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 2732410) is 2-(4-iodophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-iodophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-(4-iodophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC1CCC2C(=O)N(c3ccc(I)cc3)C(=O)C2C1.
What is the InChIKey of 2-(4-iodophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is UXWPZSBSYLLGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16INO2/c1-9-2-7-12-13(8-9)15(19)17(14(12)18)11-5-3-10(16)4-6-11/h3-6,9,12-13H,2,7-8H2,1H3.
What are the key properties of 2-(4-iodophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-(4-iodophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 369.20 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 2732410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).