7-methoxy-1,3-dimethyl-1H-isochromene-5,8-dione

C12H12O4 — CID 12007642

IUPAC7-methoxy-1,3-dimethyl-1H-isochromene-5,8-dione
SMILESCOC1=CC(=O)C2=C(C1=O)C(C)OC(C)=C2
InChIInChI=1S/C12H12O4/c1-6-4-8-9(13)5-10(15-3)12(14)11(8)7(2)16-6/h4-5,7H,1-3H3
InChIKeyWEFFCKUYOHSFSB-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.29
Rot. Bonds1

About 7-methoxy-1,3-dimethyl-1H-isochromene-5,8-dione

7-methoxy-1,3-dimethyl-1H-isochromene-5,8-dione (PubChem CID 12007642) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 7-methoxy-1,3-dimethyl-1H-isochromene-5,8-dione.

Molecular Properties

Compound Name7-methoxy-1,3-dimethyl-1H-isochromene-5,8-dione
PubChem CID12007642
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name7-methoxy-1,3-dimethyl-1H-isochromene-5,8-dione
SMILESCOC1=CC(=O)C2=C(C1=O)C(C)OC(C)=C2
InChIInChI=1S/C12H12O4/c1-6-4-8-9(13)5-10(15-3)12(14)11(8)7(2)16-6/h4-5,7H,1-3H3
InChIKeyWEFFCKUYOHSFSB-UHFFFAOYSA-N
XLogP1.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.29
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 7-methoxy-1,3-dimethyl-1H-isochromene-5,8-dione?
The IUPAC name of 7-methoxy-1,3-dimethyl-1H-isochromene-5,8-dione (CID 12007642) is 7-methoxy-1,3-dimethyl-1H-isochromene-5,8-dione.
What is the SMILES notation for 7-methoxy-1,3-dimethyl-1H-isochromene-5,8-dione?
The canonical SMILES for 7-methoxy-1,3-dimethyl-1H-isochromene-5,8-dione is COC1=CC(=O)C2=C(C1=O)C(C)OC(C)=C2.
What is the InChIKey of 7-methoxy-1,3-dimethyl-1H-isochromene-5,8-dione?
The InChIKey is WEFFCKUYOHSFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-6-4-8-9(13)5-10(15-3)12(14)11(8)7(2)16-6/h4-5,7H,1-3H3.
What are the key properties of 7-methoxy-1,3-dimethyl-1H-isochromene-5,8-dione?
7-methoxy-1,3-dimethyl-1H-isochromene-5,8-dione has a molecular weight of 220.22 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1,3-dimethyl-1H-isochromene-5,8-dione is sourced from PubChem (CID 12007642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).