1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanone

C13H16O2 — CID 82241376

IUPAC1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanone
SMILESCC(=O)c1cc(C)cc2c1OCCCC2
InChIInChI=1S/C13H16O2/c1-9-7-11-5-3-4-6-15-13(11)12(8-9)10(2)14/h7-8H,3-6H2,1-2H3
InChIKeyUQUOLRIDNBEDIX-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.91
Rot. Bonds1

About 1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanone

1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanone (PubChem CID 82241376) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanone.

Molecular Properties

Compound Name1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanone
PubChem CID82241376
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanone
SMILESCC(=O)c1cc(C)cc2c1OCCCC2
InChIInChI=1S/C13H16O2/c1-9-7-11-5-3-4-6-15-13(11)12(8-9)10(2)14/h7-8H,3-6H2,1-2H3
InChIKeyUQUOLRIDNBEDIX-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)propan-1-one
CID 82245104
3-methyl-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one
CID 82244284
1-(6-chloro-3,4-dihydro-2H-chromen-8-yl)ethanone
CID 10560433
(3-methoxyphenyl)-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)methanone
CID 82251660
1-(6-methyl-4H-1,3-benzodioxin-8-yl)ethanone
CID 83877982
1-(3,4-dihydro-2H-chromen-8-yl)ethanone
CID 82599043
9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-ol
CID 102149497
2-amino-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanol
CID 82242261
8-iodo-6-methyl-3,4-dihydro-2H-chromene
CID 59113741
2-amino-2-methyl-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)propan-1-ol
CID 82244780
(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-pyrrolidin-2-ylmethanol
CID 82246205
1-(7-bromo-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one
CID 82251833

Frequently Asked Questions

What is the IUPAC name of 1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanone?
The IUPAC name of 1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanone (CID 82241376) is 1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanone.
What is the SMILES notation for 1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanone?
The canonical SMILES for 1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanone is CC(=O)c1cc(C)cc2c1OCCCC2.
What is the InChIKey of 1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanone?
The InChIKey is UQUOLRIDNBEDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-9-7-11-5-3-4-6-15-13(11)12(8-9)10(2)14/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanone?
1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanone has a molecular weight of 204.27 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanone is sourced from PubChem (CID 82241376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).