7,8-dimethoxy-1H-isochromen-4-one

C11H12O4 — CID 174773303

IUPAC7,8-dimethoxy-1H-isochromen-4-one
SMILESCOc1ccc2c(c1OC)COCC2=O
InChIInChI=1S/C11H12O4/c1-13-10-4-3-7-8(11(10)14-2)5-15-6-9(7)12/h3-4H,5-6H2,1-2H3
InChIKeyOBIABQDZXQGLTB-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.42
Rot. Bonds2

About 7,8-dimethoxy-1H-isochromen-4-one

7,8-dimethoxy-1H-isochromen-4-one (PubChem CID 174773303) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 7,8-dimethoxy-1H-isochromen-4-one.

Molecular Properties

Compound Name7,8-dimethoxy-1H-isochromen-4-one
PubChem CID174773303
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name7,8-dimethoxy-1H-isochromen-4-one
SMILESCOc1ccc2c(c1OC)COCC2=O
InChIInChI=1S/C11H12O4/c1-13-10-4-3-7-8(11(10)14-2)5-15-6-9(7)12/h3-4H,5-6H2,1-2H3
InChIKeyOBIABQDZXQGLTB-UHFFFAOYSA-N
XLogP1.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-1H-isochromen-4-one?
The IUPAC name of 7,8-dimethoxy-1H-isochromen-4-one (CID 174773303) is 7,8-dimethoxy-1H-isochromen-4-one.
What is the SMILES notation for 7,8-dimethoxy-1H-isochromen-4-one?
The canonical SMILES for 7,8-dimethoxy-1H-isochromen-4-one is COc1ccc2c(c1OC)COCC2=O.
What is the InChIKey of 7,8-dimethoxy-1H-isochromen-4-one?
The InChIKey is OBIABQDZXQGLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-13-10-4-3-7-8(11(10)14-2)5-15-6-9(7)12/h3-4H,5-6H2,1-2H3.
What are the key properties of 7,8-dimethoxy-1H-isochromen-4-one?
7,8-dimethoxy-1H-isochromen-4-one has a molecular weight of 208.21 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-1H-isochromen-4-one is sourced from PubChem (CID 174773303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).