5-methoxyisoindole-1,3-dione

C9H7NO3 — CID 13152719

IUPAC5-methoxyisoindole-1,3-dione
SMILESCOc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C9H7NO3/c1-13-5-2-3-6-7(4-5)9(12)10-8(6)11/h2-4H,1H3,(H,10,11,12)
InChIKeyBIANPEOCBJDOEM-UHFFFAOYSA-N
MW177.16 g/mol
LogP0.58
Rot. Bonds1

About 5-methoxyisoindole-1,3-dione

5-methoxyisoindole-1,3-dione (PubChem CID 13152719) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is 5-methoxyisoindole-1,3-dione.

Molecular Properties

Compound Name5-methoxyisoindole-1,3-dione
PubChem CID13152719
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name5-methoxyisoindole-1,3-dione
SMILESCOc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C9H7NO3/c1-13-5-2-3-6-7(4-5)9(12)10-8(6)11/h2-4H,1H3,(H,10,11,12)
InChIKeyBIANPEOCBJDOEM-UHFFFAOYSA-N
XLogP0.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methoxyisoindole-1,3-dione?
The IUPAC name of 5-methoxyisoindole-1,3-dione (CID 13152719) is 5-methoxyisoindole-1,3-dione.
What is the SMILES notation for 5-methoxyisoindole-1,3-dione?
The canonical SMILES for 5-methoxyisoindole-1,3-dione is COc1ccc2c(c1)C(=O)NC2=O.
What is the InChIKey of 5-methoxyisoindole-1,3-dione?
The InChIKey is BIANPEOCBJDOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c1-13-5-2-3-6-7(4-5)9(12)10-8(6)11/h2-4H,1H3,(H,10,11,12).
What are the key properties of 5-methoxyisoindole-1,3-dione?
5-methoxyisoindole-1,3-dione has a molecular weight of 177.16 g/mol, XLogP of 0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxyisoindole-1,3-dione is sourced from PubChem (CID 13152719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).