6,9-dimethyl-1,5-benzodioxepin-3-one

C11H12O3 — CID 16757234

IUPAC6,9-dimethyl-1,5-benzodioxepin-3-one
SMILESCc1ccc(C)c2c1OCC(=O)CO2
InChIInChI=1S/C11H12O3/c1-7-3-4-8(2)11-10(7)13-5-9(12)6-14-11/h3-4H,5-6H2,1-2H3
InChIKeySTLBIZRFWDQIPK-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.64
Rot. Bonds

About 6,9-dimethyl-1,5-benzodioxepin-3-one

6,9-dimethyl-1,5-benzodioxepin-3-one (PubChem CID 16757234) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 6,9-dimethyl-1,5-benzodioxepin-3-one.

Molecular Properties

Compound Name6,9-dimethyl-1,5-benzodioxepin-3-one
PubChem CID16757234
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name6,9-dimethyl-1,5-benzodioxepin-3-one
SMILESCc1ccc(C)c2c1OCC(=O)CO2
InChIInChI=1S/C11H12O3/c1-7-3-4-8(2)11-10(7)13-5-9(12)6-14-11/h3-4H,5-6H2,1-2H3
InChIKeySTLBIZRFWDQIPK-UHFFFAOYSA-N
XLogP1.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-7-methyl-1-benzofuran-3-one
CID 107285253
12-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one
CID 86088962
8-methyl-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 105437322
6-methyl-8-propyl-1,5-benzodioxepin-3-one
CID 170163025
1,3-dioxane-2,5-dione
CID 19870792
8-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 12621940
5-fluoro-8-methyl-2,3-dihydrochromen-4-one
CID 55273706
5-bromo-8-methyl-2,3-dihydrochromen-4-one
CID 103693810
3-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanal
CID 117294642
2-(7-methyl-1,3-benzodioxol-4-yl)-2-oxoacetic acid
CID 117297042
8-methyl-2H-chromene-3-carbaldehyde
CID 101185474
carbon dioxide;5-methyl-4H-chromen-3-one
CID 123220756

Frequently Asked Questions

What is the IUPAC name of 6,9-dimethyl-1,5-benzodioxepin-3-one?
The IUPAC name of 6,9-dimethyl-1,5-benzodioxepin-3-one (CID 16757234) is 6,9-dimethyl-1,5-benzodioxepin-3-one.
What is the SMILES notation for 6,9-dimethyl-1,5-benzodioxepin-3-one?
The canonical SMILES for 6,9-dimethyl-1,5-benzodioxepin-3-one is Cc1ccc(C)c2c1OCC(=O)CO2.
What is the InChIKey of 6,9-dimethyl-1,5-benzodioxepin-3-one?
The InChIKey is STLBIZRFWDQIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-7-3-4-8(2)11-10(7)13-5-9(12)6-14-11/h3-4H,5-6H2,1-2H3.
What are the key properties of 6,9-dimethyl-1,5-benzodioxepin-3-one?
6,9-dimethyl-1,5-benzodioxepin-3-one has a molecular weight of 192.21 g/mol, XLogP of 1.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-dimethyl-1,5-benzodioxepin-3-one is sourced from PubChem (CID 16757234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).