6,7-dimethoxy-2-methyl-3H-isoquinolin-2-ium-4-one

C12H14NO3+ — CID 102273979

IUPAC6,7-dimethoxy-2-methyl-3H-isoquinolin-2-ium-4-one
SMILESCOc1cc2c(cc1OC)C(=O)C[N+](C)=C2
InChIInChI=1S/C12H14NO3/c1-13-6-8-4-11(15-2)12(16-3)5-9(8)10(14)7-13/h4-6H,7H2,1-3H3/q+1
InChIKeyXGVDXBBJXPWYPB-UHFFFAOYSA-N
MW220.25 g/mol
LogP0.96
Rot. Bonds2

About 6,7-dimethoxy-2-methyl-3H-isoquinolin-2-ium-4-one

6,7-dimethoxy-2-methyl-3H-isoquinolin-2-ium-4-one (PubChem CID 102273979) has the molecular formula C12H14NO3+ and a molecular weight of 220.25 g/mol. Its IUPAC name is 6,7-dimethoxy-2-methyl-3H-isoquinolin-2-ium-4-one.

Molecular Properties

Compound Name6,7-dimethoxy-2-methyl-3H-isoquinolin-2-ium-4-one
PubChem CID102273979
Molecular FormulaC12H14NO3+
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name6,7-dimethoxy-2-methyl-3H-isoquinolin-2-ium-4-one
SMILESCOc1cc2c(cc1OC)C(=O)C[N+](C)=C2
InChIInChI=1S/C12H14NO3/c1-13-6-8-4-11(15-2)12(16-3)5-9(8)10(14)7-13/h4-6H,7H2,1-3H3/q+1
InChIKeyXGVDXBBJXPWYPB-UHFFFAOYSA-N
XLogP0.96
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-methyl-3H-isoquinolin-2-ium-4-one?
The IUPAC name of 6,7-dimethoxy-2-methyl-3H-isoquinolin-2-ium-4-one (CID 102273979) is 6,7-dimethoxy-2-methyl-3H-isoquinolin-2-ium-4-one.
What is the SMILES notation for 6,7-dimethoxy-2-methyl-3H-isoquinolin-2-ium-4-one?
The canonical SMILES for 6,7-dimethoxy-2-methyl-3H-isoquinolin-2-ium-4-one is COc1cc2c(cc1OC)C(=O)C[N+](C)=C2.
What is the InChIKey of 6,7-dimethoxy-2-methyl-3H-isoquinolin-2-ium-4-one?
The InChIKey is XGVDXBBJXPWYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14NO3/c1-13-6-8-4-11(15-2)12(16-3)5-9(8)10(14)7-13/h4-6H,7H2,1-3H3/q+1.
What are the key properties of 6,7-dimethoxy-2-methyl-3H-isoquinolin-2-ium-4-one?
6,7-dimethoxy-2-methyl-3H-isoquinolin-2-ium-4-one has a molecular weight of 220.25 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-methyl-3H-isoquinolin-2-ium-4-one is sourced from PubChem (CID 102273979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).