5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)isoindole-1,3-dione

C17H13NO5 — CID 12043736

IUPAC5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)isoindole-1,3-dione
SMILESCOc1ccc(-c2ccc3c(c2)C(=O)NC3=O)c2c1OCCO2
InChIInChI=1S/C17H13NO5/c1-21-13-5-4-10(14-15(13)23-7-6-22-14)9-2-3-11-12(8-9)17(20)18-16(11)19/h2-5,8H,6-7H2,1H3,(H,18,19,20)
InChIKeyBWRWNMJXWRCAQB-UHFFFAOYSA-N
MW311.29 g/mol
LogP2.02
Rot. Bonds2

About 5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)isoindole-1,3-dione

5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)isoindole-1,3-dione (PubChem CID 12043736) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is 5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)isoindole-1,3-dione
PubChem CID12043736
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Name5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)isoindole-1,3-dione
SMILESCOc1ccc(-c2ccc3c(c2)C(=O)NC3=O)c2c1OCCO2
InChIInChI=1S/C17H13NO5/c1-21-13-5-4-10(14-15(13)23-7-6-22-14)9-2-3-11-12(8-9)17(20)18-16(11)19/h2-5,8H,6-7H2,1H3,(H,18,19,20)
InChIKeyBWRWNMJXWRCAQB-UHFFFAOYSA-N
XLogP2.02
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)isoindole-1,3-dione?
The IUPAC name of 5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)isoindole-1,3-dione (CID 12043736) is 5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)isoindole-1,3-dione?
The canonical SMILES for 5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)isoindole-1,3-dione is COc1ccc(-c2ccc3c(c2)C(=O)NC3=O)c2c1OCCO2.
What is the InChIKey of 5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)isoindole-1,3-dione?
The InChIKey is BWRWNMJXWRCAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5/c1-21-13-5-4-10(14-15(13)23-7-6-22-14)9-2-3-11-12(8-9)17(20)18-16(11)19/h2-5,8H,6-7H2,1H3,(H,18,19,20).
What are the key properties of 5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)isoindole-1,3-dione?
5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)isoindole-1,3-dione has a molecular weight of 311.29 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)isoindole-1,3-dione is sourced from PubChem (CID 12043736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).