1-methyl-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid

C11H10O5 — CID 67721041

IUPAC1-methyl-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid
SMILESCC1OC(C(=O)O)CC2=C1C(=O)C=CC2=O
InChIInChI=1S/C11H10O5/c1-5-10-6(4-9(16-5)11(14)15)7(12)2-3-8(10)13/h2-3,5,9H,4H2,1H3,(H,14,15)
InChIKeyOPXWRWWDBLMKET-UHFFFAOYSA-N
MW222.20 g/mol
LogP0.25
Rot. Bonds1

About 1-methyl-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid

1-methyl-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid (PubChem CID 67721041) has the molecular formula C11H10O5 and a molecular weight of 222.20 g/mol. Its IUPAC name is 1-methyl-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid
PubChem CID67721041
Molecular FormulaC11H10O5
Molecular Weight222.20 g/mol
Exact Mass222.05
IUPAC Name1-methyl-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid
SMILESCC1OC(C(=O)O)CC2=C1C(=O)C=CC2=O
InChIInChI=1S/C11H10O5/c1-5-10-6(4-9(16-5)11(14)15)7(12)2-3-8(10)13/h2-3,5,9H,4H2,1H3,(H,14,15)
InChIKeyOPXWRWWDBLMKET-UHFFFAOYSA-N
XLogP0.25
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid?
The IUPAC name of 1-methyl-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid (CID 67721041) is 1-methyl-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid.
What is the SMILES notation for 1-methyl-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid?
The canonical SMILES for 1-methyl-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid is CC1OC(C(=O)O)CC2=C1C(=O)C=CC2=O.
What is the InChIKey of 1-methyl-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid?
The InChIKey is OPXWRWWDBLMKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5/c1-5-10-6(4-9(16-5)11(14)15)7(12)2-3-8(10)13/h2-3,5,9H,4H2,1H3,(H,14,15).
What are the key properties of 1-methyl-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid?
1-methyl-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid has a molecular weight of 222.20 g/mol, XLogP of 0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid is sourced from PubChem (CID 67721041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).