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

C10H8O5 — CID 174305417

IUPAC5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid
SMILESO=C1C=CC(=O)C2=C1COC(C(=O)O)C2
InChIInChI=1S/C10H8O5/c11-7-1-2-8(12)6-4-15-9(10(13)14)3-5(6)7/h1-2,9H,3-4H2,(H,13,14)
InChIKeyCFMJRRXPHGJWIA-UHFFFAOYSA-N
MW208.17 g/mol
LogP-0.14
Rot. Bonds1

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

5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid (PubChem CID 174305417) has the molecular formula C10H8O5 and a molecular weight of 208.17 g/mol. Its IUPAC name is 5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid.

Molecular Properties

Compound Name5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid
PubChem CID174305417
Molecular FormulaC10H8O5
Molecular Weight208.17 g/mol
Exact Mass208.04
IUPAC Name5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid
SMILESO=C1C=CC(=O)C2=C1COC(C(=O)O)C2
InChIInChI=1S/C10H8O5/c11-7-1-2-8(12)6-4-15-9(10(13)14)3-5(6)7/h1-2,9H,3-4H2,(H,13,14)
InChIKeyCFMJRRXPHGJWIA-UHFFFAOYSA-N
XLogP-0.14
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 5-0.14
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 5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid?
The IUPAC name of 5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid (CID 174305417) is 5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid.
What is the SMILES notation for 5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid?
The canonical SMILES for 5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid is O=C1C=CC(=O)C2=C1COC(C(=O)O)C2.
What is the InChIKey of 5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid?
The InChIKey is CFMJRRXPHGJWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O5/c11-7-1-2-8(12)6-4-15-9(10(13)14)3-5(6)7/h1-2,9H,3-4H2,(H,13,14).
What are the key properties of 5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid?
5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid has a molecular weight of 208.17 g/mol, XLogP of -0.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid is sourced from PubChem (CID 174305417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).