(3aR,7aR)-5,6-dimethyl-2-(4-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C17H19NO2 — CID 6951465

IUPAC(3aR,7aR)-5,6-dimethyl-2-(4-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C(C)C[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C17H19NO2/c1-10-4-6-13(7-5-10)18-16(19)14-8-11(2)12(3)9-15(14)17(18)20/h4-7,14-15H,8-9H2,1-3H3/t14-,15-/m1/s1
InChIKeyQDJNJVPSBTVBJG-HUUCEWRRSA-N
MW269.34 g/mol
LogP3.23
Rot. Bonds1

About (3aR,7aR)-5,6-dimethyl-2-(4-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aR)-5,6-dimethyl-2-(4-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 6951465) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is (3aR,7aR)-5,6-dimethyl-2-(4-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-5,6-dimethyl-2-(4-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID6951465
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name(3aR,7aR)-5,6-dimethyl-2-(4-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C(C)C[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C17H19NO2/c1-10-4-6-13(7-5-10)18-16(19)14-8-11(2)12(3)9-15(14)17(18)20/h4-7,14-15H,8-9H2,1-3H3/t14-,15-/m1/s1
InChIKeyQDJNJVPSBTVBJG-HUUCEWRRSA-N
XLogP3.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.23
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 (3aR,7aR)-5,6-dimethyl-2-(4-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-5,6-dimethyl-2-(4-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 6951465) is (3aR,7aR)-5,6-dimethyl-2-(4-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-5,6-dimethyl-2-(4-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-5,6-dimethyl-2-(4-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=C(C)C[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aR,7aR)-5,6-dimethyl-2-(4-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is QDJNJVPSBTVBJG-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H19NO2/c1-10-4-6-13(7-5-10)18-16(19)14-8-11(2)12(3)9-15(14)17(18)20/h4-7,14-15H,8-9H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of (3aR,7aR)-5,6-dimethyl-2-(4-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-5,6-dimethyl-2-(4-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 269.34 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-5,6-dimethyl-2-(4-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 6951465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).