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

C15H16INO2 — CID 7218120

IUPAC(3aR,5S,7aR)-2-(4-iodophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESC[C@H]1CC[C@H]2C(=O)N(c3ccc(I)cc3)C(=O)[C@@H]2C1
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/t9-,12+,13+/m0/s1
InChIKeyUXWPZSBSYLLGNE-ZWKOPEQDSA-N
MW369.20 g/mol
LogP3.22
Rot. Bonds1

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

(3aR,5S,7aR)-2-(4-iodophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 7218120) has the molecular formula C15H16INO2 and a molecular weight of 369.20 g/mol. Its IUPAC name is (3aR,5S,7aR)-2-(4-iodophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,5S,7aR)-2-(4-iodophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID7218120
Molecular FormulaC15H16INO2
Molecular Weight369.20 g/mol
Exact Mass369.02
IUPAC Name(3aR,5S,7aR)-2-(4-iodophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESC[C@H]1CC[C@H]2C(=O)N(c3ccc(I)cc3)C(=O)[C@@H]2C1
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/t9-,12+,13+/m0/s1
InChIKeyUXWPZSBSYLLGNE-ZWKOPEQDSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aR)-2-(4-iodophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,5S,7aR)-2-(4-iodophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 7218120) is (3aR,5S,7aR)-2-(4-iodophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,5S,7aR)-2-(4-iodophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,5S,7aR)-2-(4-iodophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is C[C@H]1CC[C@H]2C(=O)N(c3ccc(I)cc3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aR,5S,7aR)-2-(4-iodophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is UXWPZSBSYLLGNE-ZWKOPEQDSA-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/t9-,12+,13+/m0/s1.
What are the key properties of (3aR,5S,7aR)-2-(4-iodophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,5S,7aR)-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 (3aR,5S,7aR)-2-(4-iodophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 7218120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).