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

C14H17BrO2 — CID 82251830

IUPAC1-(9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)c1cc(Br)c2c(c1)CCCCO2
InChIInChI=1S/C14H17BrO2/c1-9(2)13(16)11-7-10-5-3-4-6-17-14(10)12(15)8-11/h7-9H,3-6H2,1-2H3
InChIKeyUQOAGJUDYHUKCB-UHFFFAOYSA-N
MW297.19 g/mol
LogP4.00
Rot. Bonds2

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

1-(9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-2-methylpropan-1-one (PubChem CID 82251830) has the molecular formula C14H17BrO2 and a molecular weight of 297.19 g/mol. Its IUPAC name is 1-(9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-2-methylpropan-1-one
PubChem CID82251830
Molecular FormulaC14H17BrO2
Molecular Weight297.19 g/mol
Exact Mass296.04
IUPAC Name1-(9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)c1cc(Br)c2c(c1)CCCCO2
InChIInChI=1S/C14H17BrO2/c1-9(2)13(16)11-7-10-5-3-4-6-17-14(10)12(15)8-11/h7-9H,3-6H2,1-2H3
InChIKeyUQOAGJUDYHUKCB-UHFFFAOYSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-2-methylpropan-1-one (CID 82251830) is 1-(9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-2-methylpropan-1-one is CC(C)C(=O)c1cc(Br)c2c(c1)CCCCO2.
What is the InChIKey of 1-(9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-2-methylpropan-1-one?
The InChIKey is UQOAGJUDYHUKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO2/c1-9(2)13(16)11-7-10-5-3-4-6-17-14(10)12(15)8-11/h7-9H,3-6H2,1-2H3.
What are the key properties of 1-(9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-2-methylpropan-1-one?
1-(9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-2-methylpropan-1-one has a molecular weight of 297.19 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-2-methylpropan-1-one is sourced from PubChem (CID 82251830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).