3,4-dimethoxyisochromen-1-one

C11H10O4 — CID 22924346

IUPAC3,4-dimethoxyisochromen-1-one
SMILESCOc1oc(=O)c2ccccc2c1OC
InChIInChI=1S/C11H10O4/c1-13-9-7-5-3-4-6-8(7)10(12)15-11(9)14-2/h3-6H,1-2H3
InChIKeyAOAYRFNSJVQVKN-UHFFFAOYSA-N
MW206.20 g/mol
LogP1.81
Rot. Bonds2

About 3,4-dimethoxyisochromen-1-one

3,4-dimethoxyisochromen-1-one (PubChem CID 22924346) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is 3,4-dimethoxyisochromen-1-one.

Molecular Properties

Compound Name3,4-dimethoxyisochromen-1-one
PubChem CID22924346
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Name3,4-dimethoxyisochromen-1-one
SMILESCOc1oc(=O)c2ccccc2c1OC
InChIInChI=1S/C11H10O4/c1-13-9-7-5-3-4-6-8(7)10(12)15-11(9)14-2/h3-6H,1-2H3
InChIKeyAOAYRFNSJVQVKN-UHFFFAOYSA-N
XLogP1.81
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxyisochromen-1-one?
The IUPAC name of 3,4-dimethoxyisochromen-1-one (CID 22924346) is 3,4-dimethoxyisochromen-1-one.
What is the SMILES notation for 3,4-dimethoxyisochromen-1-one?
The canonical SMILES for 3,4-dimethoxyisochromen-1-one is COc1oc(=O)c2ccccc2c1OC.
What is the InChIKey of 3,4-dimethoxyisochromen-1-one?
The InChIKey is AOAYRFNSJVQVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4/c1-13-9-7-5-3-4-6-8(7)10(12)15-11(9)14-2/h3-6H,1-2H3.
What are the key properties of 3,4-dimethoxyisochromen-1-one?
3,4-dimethoxyisochromen-1-one has a molecular weight of 206.20 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxyisochromen-1-one is sourced from PubChem (CID 22924346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).