6,9-dimethoxy-4,5-dihydro-2-benzoxepine-1,3-dione

C12H12O5 — CID 82159209

IUPAC6,9-dimethoxy-4,5-dihydro-2-benzoxepine-1,3-dione
SMILESCOc1ccc(OC)c2c1CCC(=O)OC2=O
InChIInChI=1S/C12H12O5/c1-15-8-4-5-9(16-2)11-7(8)3-6-10(13)17-12(11)14/h4-5H,3,6H2,1-2H3
InChIKeyMGFFHVTWRMKZNC-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.33
Rot. Bonds2

About 6,9-dimethoxy-4,5-dihydro-2-benzoxepine-1,3-dione

6,9-dimethoxy-4,5-dihydro-2-benzoxepine-1,3-dione (PubChem CID 82159209) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 6,9-dimethoxy-4,5-dihydro-2-benzoxepine-1,3-dione.

Molecular Properties

Compound Name6,9-dimethoxy-4,5-dihydro-2-benzoxepine-1,3-dione
PubChem CID82159209
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name6,9-dimethoxy-4,5-dihydro-2-benzoxepine-1,3-dione
SMILESCOc1ccc(OC)c2c1CCC(=O)OC2=O
InChIInChI=1S/C12H12O5/c1-15-8-4-5-9(16-2)11-7(8)3-6-10(13)17-12(11)14/h4-5H,3,6H2,1-2H3
InChIKeyMGFFHVTWRMKZNC-UHFFFAOYSA-N
XLogP1.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-7-methyl-2,3-dihydroinden-1-one
CID 600490
6,9-dimethoxy-1,2-dihydro-3-benzoxepin-5-one
CID 62729703
7-iodo-4-methoxy-2,3-dihydroinden-1-one
CID 12969786
7-fluoro-4-methoxy-2,3-dihydroinden-1-one
CID 53486405
(3E)-3-[(2,4-dimethoxyphenyl)methylidene]oxane-2,6-dione
CID 82159960
4,7-dimethoxy-2,2-dimethyl-3H-inden-1-one
CID 18614118
(2R)-2-ethyl-2-hydroxy-5,8-dimethoxy-3,4-dihydronaphthalen-1-one
CID 14448209
6,7,8-trimethoxy-4H-isochromene-1,3-dione
CID 82159711
4-hydroxy-5-methoxy-2-benzofuran-1,3-dione
CID 54295752
5,8-dimethoxy-1,2-dimethyl-3,4-dihydroisoquinolin-2-ium
CID 91665039
6,22-dibromo-5,23-dimethoxy-14-oxahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3,5,7,12(16),20,22,24-nonaene-13,15-dione
CID 102236749
3-(2,6-dimethoxyphenyl)cyclopent-2-en-1-one
CID 116811052

Frequently Asked Questions

What is the IUPAC name of 6,9-dimethoxy-4,5-dihydro-2-benzoxepine-1,3-dione?
The IUPAC name of 6,9-dimethoxy-4,5-dihydro-2-benzoxepine-1,3-dione (CID 82159209) is 6,9-dimethoxy-4,5-dihydro-2-benzoxepine-1,3-dione.
What is the SMILES notation for 6,9-dimethoxy-4,5-dihydro-2-benzoxepine-1,3-dione?
The canonical SMILES for 6,9-dimethoxy-4,5-dihydro-2-benzoxepine-1,3-dione is COc1ccc(OC)c2c1CCC(=O)OC2=O.
What is the InChIKey of 6,9-dimethoxy-4,5-dihydro-2-benzoxepine-1,3-dione?
The InChIKey is MGFFHVTWRMKZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-15-8-4-5-9(16-2)11-7(8)3-6-10(13)17-12(11)14/h4-5H,3,6H2,1-2H3.
What are the key properties of 6,9-dimethoxy-4,5-dihydro-2-benzoxepine-1,3-dione?
6,9-dimethoxy-4,5-dihydro-2-benzoxepine-1,3-dione has a molecular weight of 236.22 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-dimethoxy-4,5-dihydro-2-benzoxepine-1,3-dione is sourced from PubChem (CID 82159209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).