3-methyl-1-(oxomethylidene)-3,4-dihydroisochromene-5,8-dione

C11H8O4 — CID 56634047

IUPAC3-methyl-1-(oxomethylidene)-3,4-dihydroisochromene-5,8-dione
SMILESCC1CC2=C(C(=O)C=CC2=O)C(=C=O)O1
InChIInChI=1S/C11H8O4/c1-6-4-7-8(13)2-3-9(14)11(7)10(5-12)15-6/h2-3,6H,4H2,1H3
InChIKeySVKATWCPZZYAHH-UHFFFAOYSA-N
MW204.18 g/mol
LogP0.52
Rot. Bonds

About 3-methyl-1-(oxomethylidene)-3,4-dihydroisochromene-5,8-dione

3-methyl-1-(oxomethylidene)-3,4-dihydroisochromene-5,8-dione (PubChem CID 56634047) has the molecular formula C11H8O4 and a molecular weight of 204.18 g/mol. Its IUPAC name is 3-methyl-1-(oxomethylidene)-3,4-dihydroisochromene-5,8-dione.

Molecular Properties

Compound Name3-methyl-1-(oxomethylidene)-3,4-dihydroisochromene-5,8-dione
PubChem CID56634047
Molecular FormulaC11H8O4
Molecular Weight204.18 g/mol
Exact Mass204.04
IUPAC Name3-methyl-1-(oxomethylidene)-3,4-dihydroisochromene-5,8-dione
SMILESCC1CC2=C(C(=O)C=CC2=O)C(=C=O)O1
InChIInChI=1S/C11H8O4/c1-6-4-7-8(13)2-3-9(14)11(7)10(5-12)15-6/h2-3,6H,4H2,1H3
InChIKeySVKATWCPZZYAHH-UHFFFAOYSA-N
XLogP0.52
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(oxomethylidene)-3,4-dihydroisochromene-5,8-dione?
The IUPAC name of 3-methyl-1-(oxomethylidene)-3,4-dihydroisochromene-5,8-dione (CID 56634047) is 3-methyl-1-(oxomethylidene)-3,4-dihydroisochromene-5,8-dione.
What is the SMILES notation for 3-methyl-1-(oxomethylidene)-3,4-dihydroisochromene-5,8-dione?
The canonical SMILES for 3-methyl-1-(oxomethylidene)-3,4-dihydroisochromene-5,8-dione is CC1CC2=C(C(=O)C=CC2=O)C(=C=O)O1.
What is the InChIKey of 3-methyl-1-(oxomethylidene)-3,4-dihydroisochromene-5,8-dione?
The InChIKey is SVKATWCPZZYAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O4/c1-6-4-7-8(13)2-3-9(14)11(7)10(5-12)15-6/h2-3,6H,4H2,1H3.
What are the key properties of 3-methyl-1-(oxomethylidene)-3,4-dihydroisochromene-5,8-dione?
3-methyl-1-(oxomethylidene)-3,4-dihydroisochromene-5,8-dione has a molecular weight of 204.18 g/mol, XLogP of 0.52, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(oxomethylidene)-3,4-dihydroisochromene-5,8-dione is sourced from PubChem (CID 56634047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).