8-methoxy-2,3-dihydro-1,4-benzodioxepin-5-one

C10H10O4 — CID 102049944

IUPAC8-methoxy-2,3-dihydro-1,4-benzodioxepin-5-one
SMILESCOc1ccc2c(c1)OCCOC2=O
InChIInChI=1S/C10H10O4/c1-12-7-2-3-8-9(6-7)13-4-5-14-10(8)11/h2-3,6H,4-5H2,1H3
InChIKeyCPTQKGSSAHISNI-UHFFFAOYSA-N
MW194.19 g/mol
LogP1.24
Rot. Bonds1

About 8-methoxy-2,3-dihydro-1,4-benzodioxepin-5-one

8-methoxy-2,3-dihydro-1,4-benzodioxepin-5-one (PubChem CID 102049944) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is 8-methoxy-2,3-dihydro-1,4-benzodioxepin-5-one.

Molecular Properties

Compound Name8-methoxy-2,3-dihydro-1,4-benzodioxepin-5-one
PubChem CID102049944
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name8-methoxy-2,3-dihydro-1,4-benzodioxepin-5-one
SMILESCOc1ccc2c(c1)OCCOC2=O
InChIInChI=1S/C10H10O4/c1-12-7-2-3-8-9(6-7)13-4-5-14-10(8)11/h2-3,6H,4-5H2,1H3
InChIKeyCPTQKGSSAHISNI-UHFFFAOYSA-N
XLogP1.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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7-(2-fluoro-4-methoxyphenyl)-2,3-dihydrochromen-4-one
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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2,3-dihydro-1,4-benzodioxepin-5-one?
The IUPAC name of 8-methoxy-2,3-dihydro-1,4-benzodioxepin-5-one (CID 102049944) is 8-methoxy-2,3-dihydro-1,4-benzodioxepin-5-one.
What is the SMILES notation for 8-methoxy-2,3-dihydro-1,4-benzodioxepin-5-one?
The canonical SMILES for 8-methoxy-2,3-dihydro-1,4-benzodioxepin-5-one is COc1ccc2c(c1)OCCOC2=O.
What is the InChIKey of 8-methoxy-2,3-dihydro-1,4-benzodioxepin-5-one?
The InChIKey is CPTQKGSSAHISNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c1-12-7-2-3-8-9(6-7)13-4-5-14-10(8)11/h2-3,6H,4-5H2,1H3.
What are the key properties of 8-methoxy-2,3-dihydro-1,4-benzodioxepin-5-one?
8-methoxy-2,3-dihydro-1,4-benzodioxepin-5-one has a molecular weight of 194.19 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2,3-dihydro-1,4-benzodioxepin-5-one is sourced from PubChem (CID 102049944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).