3-acetyl-3,4-dihydro-1H-isochromene-5,8-dione

C11H10O4 — CID 11030982

IUPAC3-acetyl-3,4-dihydro-1H-isochromene-5,8-dione
SMILESCC(=O)C1CC2=C(CO1)C(=O)C=CC2=O
InChIInChI=1S/C11H10O4/c1-6(12)11-4-7-8(5-15-11)10(14)3-2-9(7)13/h2-3,11H,4-5H2,1H3
InChIKeyREQPMBUAVWEKEQ-UHFFFAOYSA-N
MW206.20 g/mol
LogP0.37
Rot. Bonds1

About 3-acetyl-3,4-dihydro-1H-isochromene-5,8-dione

3-acetyl-3,4-dihydro-1H-isochromene-5,8-dione (PubChem CID 11030982) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is 3-acetyl-3,4-dihydro-1H-isochromene-5,8-dione.

Molecular Properties

Compound Name3-acetyl-3,4-dihydro-1H-isochromene-5,8-dione
PubChem CID11030982
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Name3-acetyl-3,4-dihydro-1H-isochromene-5,8-dione
SMILESCC(=O)C1CC2=C(CO1)C(=O)C=CC2=O
InChIInChI=1S/C11H10O4/c1-6(12)11-4-7-8(5-15-11)10(14)3-2-9(7)13/h2-3,11H,4-5H2,1H3
InChIKeyREQPMBUAVWEKEQ-UHFFFAOYSA-N
XLogP0.37
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 50.37
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-3,4-dihydro-1H-isochromene-5,8-dione?
The IUPAC name of 3-acetyl-3,4-dihydro-1H-isochromene-5,8-dione (CID 11030982) is 3-acetyl-3,4-dihydro-1H-isochromene-5,8-dione.
What is the SMILES notation for 3-acetyl-3,4-dihydro-1H-isochromene-5,8-dione?
The canonical SMILES for 3-acetyl-3,4-dihydro-1H-isochromene-5,8-dione is CC(=O)C1CC2=C(CO1)C(=O)C=CC2=O.
What is the InChIKey of 3-acetyl-3,4-dihydro-1H-isochromene-5,8-dione?
The InChIKey is REQPMBUAVWEKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4/c1-6(12)11-4-7-8(5-15-11)10(14)3-2-9(7)13/h2-3,11H,4-5H2,1H3.
What are the key properties of 3-acetyl-3,4-dihydro-1H-isochromene-5,8-dione?
3-acetyl-3,4-dihydro-1H-isochromene-5,8-dione has a molecular weight of 206.20 g/mol, XLogP of 0.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-3,4-dihydro-1H-isochromene-5,8-dione is sourced from PubChem (CID 11030982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).