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

C15H15Cl2NO2 — CID 7036031

IUPAC(3aR,5S,7aS)-2-(3,5-dichlorophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESC[C@H]1CC[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2C1
InChIInChI=1S/C15H15Cl2NO2/c1-8-2-3-12-13(4-8)15(20)18(14(12)19)11-6-9(16)5-10(17)7-11/h5-8,12-13H,2-4H2,1H3/t8-,12-,13+/m0/s1
InChIKeyCDAVCIQKORJVFJ-AQUOVQTQSA-N
MW312.20 g/mol
LogP3.92
Rot. Bonds1

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

(3aR,5S,7aS)-2-(3,5-dichlorophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 7036031) has the molecular formula C15H15Cl2NO2 and a molecular weight of 312.20 g/mol. Its IUPAC name is (3aR,5S,7aS)-2-(3,5-dichlorophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,5S,7aS)-2-(3,5-dichlorophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID7036031
Molecular FormulaC15H15Cl2NO2
Molecular Weight312.20 g/mol
Exact Mass311.05
IUPAC Name(3aR,5S,7aS)-2-(3,5-dichlorophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESC[C@H]1CC[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2C1
InChIInChI=1S/C15H15Cl2NO2/c1-8-2-3-12-13(4-8)15(20)18(14(12)19)11-6-9(16)5-10(17)7-11/h5-8,12-13H,2-4H2,1H3/t8-,12-,13+/m0/s1
InChIKeyCDAVCIQKORJVFJ-AQUOVQTQSA-N
XLogP3.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.20
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aS)-2-(3,5-dichlorophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,5S,7aS)-2-(3,5-dichlorophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 7036031) is (3aR,5S,7aS)-2-(3,5-dichlorophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,5S,7aS)-2-(3,5-dichlorophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,5S,7aS)-2-(3,5-dichlorophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is C[C@H]1CC[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aR,5S,7aS)-2-(3,5-dichlorophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is CDAVCIQKORJVFJ-AQUOVQTQSA-N. The full InChI is InChI=1S/C15H15Cl2NO2/c1-8-2-3-12-13(4-8)15(20)18(14(12)19)11-6-9(16)5-10(17)7-11/h5-8,12-13H,2-4H2,1H3/t8-,12-,13+/m0/s1.
What are the key properties of (3aR,5S,7aS)-2-(3,5-dichlorophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,5S,7aS)-2-(3,5-dichlorophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 312.20 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aS)-2-(3,5-dichlorophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 7036031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).