2-(3,4-dimethoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C16H15NO5 — CID 162787793

IUPAC2-(3,4-dimethoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCOc1ccc(N2C(=O)C3C4C=CC(O4)C3C2=O)cc1OC
InChIInChI=1S/C16H15NO5/c1-20-9-4-3-8(7-12(9)21-2)17-15(18)13-10-5-6-11(22-10)14(13)16(17)19/h3-7,10-11,13-14H,1-2H3
InChIKeyRLEQPDWXKGOMFA-UHFFFAOYSA-N
MW301.30 g/mol
LogP1.15
Rot. Bonds3

About 2-(3,4-dimethoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

2-(3,4-dimethoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 162787793) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID162787793
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name2-(3,4-dimethoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCOc1ccc(N2C(=O)C3C4C=CC(O4)C3C2=O)cc1OC
InChIInChI=1S/C16H15NO5/c1-20-9-4-3-8(7-12(9)21-2)17-15(18)13-10-5-6-11(22-10)14(13)16(17)19/h3-7,10-11,13-14H,1-2H3
InChIKeyRLEQPDWXKGOMFA-UHFFFAOYSA-N
XLogP1.15
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3,4-dimethoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 162787793) is 2-(3,4-dimethoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is COc1ccc(N2C(=O)C3C4C=CC(O4)C3C2=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is RLEQPDWXKGOMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5/c1-20-9-4-3-8(7-12(9)21-2)17-15(18)13-10-5-6-11(22-10)14(13)16(17)19/h3-7,10-11,13-14H,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
2-(3,4-dimethoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 301.30 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 162787793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).