7-acetyl-4,5-dihydro-1-benzoxepin-3-one

C12H12O3 — CID 11264169

IUPAC7-acetyl-4,5-dihydro-1-benzoxepin-3-one
SMILESCC(=O)c1ccc2c(c1)CCC(=O)CO2
InChIInChI=1S/C12H12O3/c1-8(13)9-3-5-12-10(6-9)2-4-11(14)7-15-12/h3,5-6H,2,4,7H2,1H3
InChIKeyMCUFMJHXZIWHND-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.78
Rot. Bonds1

About 7-acetyl-4,5-dihydro-1-benzoxepin-3-one

7-acetyl-4,5-dihydro-1-benzoxepin-3-one (PubChem CID 11264169) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 7-acetyl-4,5-dihydro-1-benzoxepin-3-one.

Molecular Properties

Compound Name7-acetyl-4,5-dihydro-1-benzoxepin-3-one
PubChem CID11264169
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name7-acetyl-4,5-dihydro-1-benzoxepin-3-one
SMILESCC(=O)c1ccc2c(c1)CCC(=O)CO2
InChIInChI=1S/C12H12O3/c1-8(13)9-3-5-12-10(6-9)2-4-11(14)7-15-12/h3,5-6H,2,4,7H2,1H3
InChIKeyMCUFMJHXZIWHND-UHFFFAOYSA-N
XLogP1.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 14614729
5-acetyl-1-benzofuran-3-one
CID 23008718
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CID 676583
6-acetyl-3,4-dihydro-2H-naphthalen-1-one
CID 54156435
1-(2-isocyano-3,4-dihydro-2H-chromen-6-yl)ethanone
CID 59035984
1-(1,3-benzodioxol-5-yl)ethanone;ethene
CID 143061160
1-[3-(3,4-dihydro-2H-chromen-6-yl)phenyl]ethanone
CID 54910642
(4-tert-butylphenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43160544
14-acetyl-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxylic acid
CID 12563000
ethane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 123573357
2,3,4,5-tetrahydro-1-benzoxepine-7-carboxamide
CID 118096760
1-(2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropan-1-one
CID 43160515

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-4,5-dihydro-1-benzoxepin-3-one?
The IUPAC name of 7-acetyl-4,5-dihydro-1-benzoxepin-3-one (CID 11264169) is 7-acetyl-4,5-dihydro-1-benzoxepin-3-one.
What is the SMILES notation for 7-acetyl-4,5-dihydro-1-benzoxepin-3-one?
The canonical SMILES for 7-acetyl-4,5-dihydro-1-benzoxepin-3-one is CC(=O)c1ccc2c(c1)CCC(=O)CO2.
What is the InChIKey of 7-acetyl-4,5-dihydro-1-benzoxepin-3-one?
The InChIKey is MCUFMJHXZIWHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-8(13)9-3-5-12-10(6-9)2-4-11(14)7-15-12/h3,5-6H,2,4,7H2,1H3.
What are the key properties of 7-acetyl-4,5-dihydro-1-benzoxepin-3-one?
7-acetyl-4,5-dihydro-1-benzoxepin-3-one has a molecular weight of 204.22 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-4,5-dihydro-1-benzoxepin-3-one is sourced from PubChem (CID 11264169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).