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

C15H13Cl2NO2 — CID 6924979

IUPAC(3aR,7aR)-2-(3,5-dichlorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CC[C@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2C1
InChIInChI=1S/C15H13Cl2NO2/c1-8-2-3-12-13(4-8)15(20)18(14(12)19)11-6-9(16)5-10(17)7-11/h2,5-7,12-13H,3-4H2,1H3/t12-,13-/m1/s1
InChIKeyXVMHMVDTROABSK-CHWSQXEVSA-N
MW310.18 g/mol
LogP3.84
Rot. Bonds1

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

(3aR,7aR)-2-(3,5-dichlorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 6924979) has the molecular formula C15H13Cl2NO2 and a molecular weight of 310.18 g/mol. Its IUPAC name is (3aR,7aR)-2-(3,5-dichlorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-(3,5-dichlorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID6924979
Molecular FormulaC15H13Cl2NO2
Molecular Weight310.18 g/mol
Exact Mass309.03
IUPAC Name(3aR,7aR)-2-(3,5-dichlorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CC[C@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2C1
InChIInChI=1S/C15H13Cl2NO2/c1-8-2-3-12-13(4-8)15(20)18(14(12)19)11-6-9(16)5-10(17)7-11/h2,5-7,12-13H,3-4H2,1H3/t12-,13-/m1/s1
InChIKeyXVMHMVDTROABSK-CHWSQXEVSA-N
XLogP3.84
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 ≤ 53.84
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'}

Analyze (3aR,7aR)-2-(3,5-dichlorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chlorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 19166338
(3aS,7aR)-2-(3,4-dichlorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6991136
5-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid
CID 896659
5-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoate
CID 7405644
(3aS,7aS)-2-(4-acetylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 692901
(3aS,7aR)-5-methyl-2-pyrimidin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 799576
4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)benzamide
CID 1346172
5-methyl-2-(4-propylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2732200
(3aR,7aR)-5-methyl-2-(4-phenoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 745681
5-methyl-2-(4-phenoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3098059
(3aS,7aR)-2-[4-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1114628
2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23316713

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-(3,5-dichlorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-(3,5-dichlorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 6924979) is (3aR,7aR)-2-(3,5-dichlorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-(3,5-dichlorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-(3,5-dichlorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=CC[C@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aR,7aR)-2-(3,5-dichlorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is XVMHMVDTROABSK-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H13Cl2NO2/c1-8-2-3-12-13(4-8)15(20)18(14(12)19)11-6-9(16)5-10(17)7-11/h2,5-7,12-13H,3-4H2,1H3/t12-,13-/m1/s1.
What are the key properties of (3aR,7aR)-2-(3,5-dichlorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-2-(3,5-dichlorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 310.18 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-(3,5-dichlorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 6924979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).