2-ethyl-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-one

C13H16O2 — CID 54350762

IUPAC2-ethyl-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-one
SMILESCCC1CCC(=O)c2cc(C)ccc2O1
InChIInChI=1S/C13H16O2/c1-3-10-5-6-12(14)11-8-9(2)4-7-13(11)15-10/h4,7-8,10H,3,5-6H2,1-2H3
InChIKeyUFOQJSWVBWSSCM-UHFFFAOYSA-N
MW204.27 g/mol
LogP3.13
Rot. Bonds1

About 2-ethyl-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-one

2-ethyl-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-one (PubChem CID 54350762) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-ethyl-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-one.

Molecular Properties

Compound Name2-ethyl-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-one
PubChem CID54350762
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name2-ethyl-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-one
SMILESCCC1CCC(=O)c2cc(C)ccc2O1
InChIInChI=1S/C13H16O2/c1-3-10-5-6-12(14)11-8-9(2)4-7-13(11)15-10/h4,7-8,10H,3,5-6H2,1-2H3
InChIKeyUFOQJSWVBWSSCM-UHFFFAOYSA-N
XLogP3.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 114673641
2-(2,3-dimethylphenyl)-6-methyl-2,3-dihydrochromen-4-one
CID 114673693
2-[(2R)-6-methyl-3,4-dihydro-2H-chromen-2-yl]acetic acid
CID 147031963
6-(2-ethyl-5-methylphenyl)-2,3-dihydrochromen-4-one
CID 174658677
2-ethyl-6-methyl-3H-1,2-benzoxazin-4-one
CID 141238327
2-ethyl-6-nitro-3,4-dihydro-2H-chromene
CID 118021532
7-methyl-2,3-dihydrochromen-4-one;hydrochloride
CID 127263931
6-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydrochromen-4-one
CID 90717668
6-methyl-2-(1-propylpyrazol-4-yl)-2,3-dihydrochromen-4-one
CID 103573832
2-(2-ethyl-3,4-dihydro-2H-chromen-6-yl)-2-oxoacetic acid
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CID 54340758

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-one?
The IUPAC name of 2-ethyl-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-one (CID 54350762) is 2-ethyl-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-one.
What is the SMILES notation for 2-ethyl-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-one?
The canonical SMILES for 2-ethyl-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-one is CCC1CCC(=O)c2cc(C)ccc2O1.
What is the InChIKey of 2-ethyl-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-one?
The InChIKey is UFOQJSWVBWSSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-3-10-5-6-12(14)11-8-9(2)4-7-13(11)15-10/h4,7-8,10H,3,5-6H2,1-2H3.
What are the key properties of 2-ethyl-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-one?
2-ethyl-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-one has a molecular weight of 204.27 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-one is sourced from PubChem (CID 54350762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).