6,9-dimethoxy-1,2-dihydro-3-benzoxepin-5-one

C12H14O4 — CID 62729703

IUPAC6,9-dimethoxy-1,2-dihydro-3-benzoxepin-5-one
SMILESCOc1ccc(OC)c2c1CCOCC2=O
InChIInChI=1S/C12H14O4/c1-14-10-3-4-11(15-2)12-8(10)5-6-16-7-9(12)13/h3-4H,5-7H2,1-2H3
InChIKeyUQLCGRUTNDBTLE-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.46
Rot. Bonds2

About 6,9-dimethoxy-1,2-dihydro-3-benzoxepin-5-one

6,9-dimethoxy-1,2-dihydro-3-benzoxepin-5-one (PubChem CID 62729703) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 6,9-dimethoxy-1,2-dihydro-3-benzoxepin-5-one.

Molecular Properties

Compound Name6,9-dimethoxy-1,2-dihydro-3-benzoxepin-5-one
PubChem CID62729703
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name6,9-dimethoxy-1,2-dihydro-3-benzoxepin-5-one
SMILESCOc1ccc(OC)c2c1CCOCC2=O
InChIInChI=1S/C12H14O4/c1-14-10-3-4-11(15-2)12-8(10)5-6-16-7-9(12)13/h3-4H,5-7H2,1-2H3
InChIKeyUQLCGRUTNDBTLE-UHFFFAOYSA-N
XLogP1.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,9-dimethoxy-1,2-dihydro-3-benzoxepin-5-one?
The IUPAC name of 6,9-dimethoxy-1,2-dihydro-3-benzoxepin-5-one (CID 62729703) is 6,9-dimethoxy-1,2-dihydro-3-benzoxepin-5-one.
What is the SMILES notation for 6,9-dimethoxy-1,2-dihydro-3-benzoxepin-5-one?
The canonical SMILES for 6,9-dimethoxy-1,2-dihydro-3-benzoxepin-5-one is COc1ccc(OC)c2c1CCOCC2=O.
What is the InChIKey of 6,9-dimethoxy-1,2-dihydro-3-benzoxepin-5-one?
The InChIKey is UQLCGRUTNDBTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-14-10-3-4-11(15-2)12-8(10)5-6-16-7-9(12)13/h3-4H,5-7H2,1-2H3.
What are the key properties of 6,9-dimethoxy-1,2-dihydro-3-benzoxepin-5-one?
6,9-dimethoxy-1,2-dihydro-3-benzoxepin-5-one has a molecular weight of 222.24 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-dimethoxy-1,2-dihydro-3-benzoxepin-5-one is sourced from PubChem (CID 62729703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).