2-(3,5-dichlorophenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C15H13Cl2NO2 — CID 14151443

IUPAC2-(3,5-dichlorophenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1C=CCC2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)C12
InChIInChI=1S/C15H13Cl2NO2/c1-8-3-2-4-12-13(8)15(20)18(14(12)19)11-6-9(16)5-10(17)7-11/h2-3,5-8,12-13H,4H2,1H3
InChIKeyRAGLIKQRGSAWIV-UHFFFAOYSA-N
MW310.18 g/mol
LogP3.69
Rot. Bonds1

About 2-(3,5-dichlorophenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-(3,5-dichlorophenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 14151443) has the molecular formula C15H13Cl2NO2 and a molecular weight of 310.18 g/mol. Its IUPAC name is 2-(3,5-dichlorophenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(3,5-dichlorophenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID14151443
Molecular FormulaC15H13Cl2NO2
Molecular Weight310.18 g/mol
Exact Mass309.03
IUPAC Name2-(3,5-dichlorophenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1C=CCC2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)C12
InChIInChI=1S/C15H13Cl2NO2/c1-8-3-2-4-12-13(8)15(20)18(14(12)19)11-6-9(16)5-10(17)7-11/h2-3,5-8,12-13H,4H2,1H3
InChIKeyRAGLIKQRGSAWIV-UHFFFAOYSA-N
XLogP3.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorophenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(3,5-dichlorophenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 14151443) is 2-(3,5-dichlorophenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(3,5-dichlorophenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(3,5-dichlorophenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1C=CCC2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)C12.
What is the InChIKey of 2-(3,5-dichlorophenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is RAGLIKQRGSAWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO2/c1-8-3-2-4-12-13(8)15(20)18(14(12)19)11-6-9(16)5-10(17)7-11/h2-3,5-8,12-13H,4H2,1H3.
What are the key properties of 2-(3,5-dichlorophenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(3,5-dichlorophenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 310.18 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichlorophenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 14151443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).