Scoparone

C11H10O4 — CID 8417

IUPAC6,7-dimethoxychromen-2-one
SMILESCOC1=C(C=C2C(=C1)C=CC(=O)O2)OC
InChIInChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3
InChIKeyGUAFOGOEJLSQBT-UHFFFAOYSA-N
MW206.19 g/mol
LogP1.90
Rot. Bonds2

About Scoparone

Scoparone (PubChem CID 8417) has the molecular formula C11H10O4 and a molecular weight of 206.19 g/mol. Its IUPAC name is 6,7-dimethoxychromen-2-one.

Molecular Properties

Compound NameScoparone
PubChem CID8417
Molecular FormulaC11H10O4
Molecular Weight206.19 g/mol
Exact Mass206.06
IUPAC Name6,7-dimethoxychromen-2-one
SMILESCOC1=C(C=C2C(=C1)C=CC(=O)O2)OC
InChIInChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3
InChIKeyGUAFOGOEJLSQBT-UHFFFAOYSA-N
XLogP1.90
TPSA44.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity274

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Osthol
CID 10228
Daphnetin
CID 5280569
Scopoletin
CID 5280460
Esculetin
CID 5281416
Asarone
CID 636822
4-Methylesculetin
CID 5319502
Esculin
CID 5281417
4-Hydroxy-3,5-dimethoxycinnamic acid
CID 637775
Auraptene
CID 1550607
5,7-Dimethoxycoumarin
CID 2775
Methylumbelliferone
CID 10748
3,4,5-Trimethoxycinnamic acid
CID 735755

Frequently Asked Questions

What is the IUPAC name of Scoparone?
The IUPAC name of Scoparone (CID 8417) is 6,7-dimethoxychromen-2-one.
What is the SMILES notation for Scoparone?
The canonical SMILES for Scoparone is COC1=C(C=C2C(=C1)C=CC(=O)O2)OC.
What is the InChIKey of Scoparone?
The InChIKey is GUAFOGOEJLSQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3.
What are the key properties of Scoparone?
Scoparone has a molecular weight of 206.19 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Scoparone is sourced from PubChem (CID 8417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).