1-(7-bromo-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one

C14H17BrO2 — CID 82251833

IUPAC1-(7-bromo-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one
SMILESCCCC(=O)c1cc(Br)cc2c1OCCCC2
InChIInChI=1S/C14H17BrO2/c1-2-5-13(16)12-9-11(15)8-10-6-3-4-7-17-14(10)12/h8-9H,2-7H2,1H3
InChIKeyBOWUSWMJRLLQIT-UHFFFAOYSA-N
MW297.19 g/mol
LogP4.15
Rot. Bonds3

About 1-(7-bromo-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one

1-(7-bromo-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one (PubChem CID 82251833) has the molecular formula C14H17BrO2 and a molecular weight of 297.19 g/mol. Its IUPAC name is 1-(7-bromo-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one.

Molecular Properties

Compound Name1-(7-bromo-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one
PubChem CID82251833
Molecular FormulaC14H17BrO2
Molecular Weight297.19 g/mol
Exact Mass296.04
IUPAC Name1-(7-bromo-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one
SMILESCCCC(=O)c1cc(Br)cc2c1OCCCC2
InChIInChI=1S/C14H17BrO2/c1-2-5-13(16)12-9-11(15)8-10-6-3-4-7-17-14(10)12/h8-9H,2-7H2,1H3
InChIKeyBOWUSWMJRLLQIT-UHFFFAOYSA-N
XLogP4.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-1-one
CID 104541228
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxan-2-yl)propan-1-one
CID 104541265
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxolan-2-yl)propan-1-one
CID 104541335
2-(6-bromo-3,4-dihydro-2H-chromen-8-yl)acetic acid
CID 83903491
3-methyl-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one
CID 82244284
3-methyl-1-(7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one
CID 82247991
1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanone
CID 82241376
1-(5-iodo-2,3-dihydro-1-benzofuran-7-yl)octan-1-one
CID 114279702
2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 104541247
(3-amino-5-bromo-2-methylphenyl)-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methanone
CID 107874214
1-(3-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-one
CID 83988295
(6-bromo-3,4-dihydro-2H-chromen-8-yl) methanesulfonate
CID 175517947

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one?
The IUPAC name of 1-(7-bromo-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one (CID 82251833) is 1-(7-bromo-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one.
What is the SMILES notation for 1-(7-bromo-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one?
The canonical SMILES for 1-(7-bromo-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one is CCCC(=O)c1cc(Br)cc2c1OCCCC2.
What is the InChIKey of 1-(7-bromo-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one?
The InChIKey is BOWUSWMJRLLQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO2/c1-2-5-13(16)12-9-11(15)8-10-6-3-4-7-17-14(10)12/h8-9H,2-7H2,1H3.
What are the key properties of 1-(7-bromo-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one?
1-(7-bromo-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one has a molecular weight of 297.19 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one is sourced from PubChem (CID 82251833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).