6,7-dimethoxy-2-methylisoquinoline-1,3,4-trione

C12H11NO5 — CID 12661260

IUPAC6,7-dimethoxy-2-methylisoquinoline-1,3,4-trione
SMILESCOc1cc2c(cc1OC)C(=O)N(C)C(=O)C2=O
InChIInChI=1S/C12H11NO5/c1-13-11(15)7-5-9(18-3)8(17-2)4-6(7)10(14)12(13)16/h4-5H,1-3H3
InChIKeyAKOGVJUSAFGQRH-UHFFFAOYSA-N
MW249.22 g/mol
LogP0.50
Rot. Bonds2

About 6,7-dimethoxy-2-methylisoquinoline-1,3,4-trione

6,7-dimethoxy-2-methylisoquinoline-1,3,4-trione (PubChem CID 12661260) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is 6,7-dimethoxy-2-methylisoquinoline-1,3,4-trione.

Molecular Properties

Compound Name6,7-dimethoxy-2-methylisoquinoline-1,3,4-trione
PubChem CID12661260
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name6,7-dimethoxy-2-methylisoquinoline-1,3,4-trione
SMILESCOc1cc2c(cc1OC)C(=O)N(C)C(=O)C2=O
InChIInChI=1S/C12H11NO5/c1-13-11(15)7-5-9(18-3)8(17-2)4-6(7)10(14)12(13)16/h4-5H,1-3H3
InChIKeyAKOGVJUSAFGQRH-UHFFFAOYSA-N
XLogP0.50
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-methylisoquinoline-1,3,4-trione?
The IUPAC name of 6,7-dimethoxy-2-methylisoquinoline-1,3,4-trione (CID 12661260) is 6,7-dimethoxy-2-methylisoquinoline-1,3,4-trione.
What is the SMILES notation for 6,7-dimethoxy-2-methylisoquinoline-1,3,4-trione?
The canonical SMILES for 6,7-dimethoxy-2-methylisoquinoline-1,3,4-trione is COc1cc2c(cc1OC)C(=O)N(C)C(=O)C2=O.
What is the InChIKey of 6,7-dimethoxy-2-methylisoquinoline-1,3,4-trione?
The InChIKey is AKOGVJUSAFGQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c1-13-11(15)7-5-9(18-3)8(17-2)4-6(7)10(14)12(13)16/h4-5H,1-3H3.
What are the key properties of 6,7-dimethoxy-2-methylisoquinoline-1,3,4-trione?
6,7-dimethoxy-2-methylisoquinoline-1,3,4-trione has a molecular weight of 249.22 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-methylisoquinoline-1,3,4-trione is sourced from PubChem (CID 12661260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).