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

C17H19NO3 — CID 2998812

IUPAC2-(2-methoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccccc1N1C(=O)C2CC(C)=C(C)CC2C1=O
InChIInChI=1S/C17H19NO3/c1-10-8-12-13(9-11(10)2)17(20)18(16(12)19)14-6-4-5-7-15(14)21-3/h4-7,12-13H,8-9H2,1-3H3
InChIKeyWHFZICHQZCSDRE-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.93
Rot. Bonds2

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

2-(2-methoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2998812) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2998812
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name2-(2-methoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccccc1N1C(=O)C2CC(C)=C(C)CC2C1=O
InChIInChI=1S/C17H19NO3/c1-10-8-12-13(9-11(10)2)17(20)18(16(12)19)14-6-4-5-7-15(14)21-3/h4-7,12-13H,8-9H2,1-3H3
InChIKeyWHFZICHQZCSDRE-UHFFFAOYSA-N
XLogP2.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-methoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(2-methoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2998812) is 2-(2-methoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(2-methoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(2-methoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COc1ccccc1N1C(=O)C2CC(C)=C(C)CC2C1=O.
What is the InChIKey of 2-(2-methoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is WHFZICHQZCSDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-10-8-12-13(9-11(10)2)17(20)18(16(12)19)14-6-4-5-7-15(14)21-3/h4-7,12-13H,8-9H2,1-3H3.
What are the key properties of 2-(2-methoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(2-methoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 285.34 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2998812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).