5-bromo-2,3,4,7-tetrahydrooxepine

C6H9BrO — CID 156706132

IUPAC5-bromo-2,3,4,7-tetrahydrooxepine
SMILESBrC1=CCOCCC1
InChIInChI=1S/C6H9BrO/c7-6-2-1-4-8-5-3-6/h3H,1-2,4-5H2
InChIKeyPHSWXBXQUOEVDM-UHFFFAOYSA-N
MW177.04 g/mol
LogP2.08
Rot. Bonds

About 5-bromo-2,3,4,7-tetrahydrooxepine

5-bromo-2,3,4,7-tetrahydrooxepine (PubChem CID 156706132) has the molecular formula C6H9BrO and a molecular weight of 177.04 g/mol. Its IUPAC name is 5-bromo-2,3,4,7-tetrahydrooxepine.

Molecular Properties

Compound Name5-bromo-2,3,4,7-tetrahydrooxepine
PubChem CID156706132
Molecular FormulaC6H9BrO
Molecular Weight177.04 g/mol
Exact Mass175.98
IUPAC Name5-bromo-2,3,4,7-tetrahydrooxepine
SMILESBrC1=CCOCCC1
InChIInChI=1S/C6H9BrO/c7-6-2-1-4-8-5-3-6/h3H,1-2,4-5H2
InChIKeyPHSWXBXQUOEVDM-UHFFFAOYSA-N
XLogP2.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.04
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-isocyano-2,3,6,7-tetrahydrooxepine;5-isocyano-2,3,4,7-tetrahydrooxepine
CID 159672097
1-bromocyclohexene
CID 519775
(1E)-1-bromocyclododecene
CID 12594202
(1E,8E)-1,8-dibromocyclotetradeca-1,8-diene
CID 11792107
3,6-dihydro-2H-pyran-4-ylphosphane
CID 163247007
4-(2-bromophenyl)-3,6-dihydro-2H-pyran
CID 22503115
N-methyl-3,6-dihydro-2H-pyran-4-amine
CID 70244327
1,6-dioxacyclononadec-3-ene
CID 150023417
3,6-dihydro-2H-pyran-4-yl hypoiodite
CID 143890471
5-(3,6-dihydro-2H-pyran-4-carbonylamino)pentanoic acid
CID 166254543
7-bromo-1,4-dioxaspiro[4.5]dec-6-ene
CID 13278572
4-(methyldisulfanyl)-3,6-dihydro-2H-pyran
CID 123860432

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,3,4,7-tetrahydrooxepine?
The IUPAC name of 5-bromo-2,3,4,7-tetrahydrooxepine (CID 156706132) is 5-bromo-2,3,4,7-tetrahydrooxepine.
What is the SMILES notation for 5-bromo-2,3,4,7-tetrahydrooxepine?
The canonical SMILES for 5-bromo-2,3,4,7-tetrahydrooxepine is BrC1=CCOCCC1.
What is the InChIKey of 5-bromo-2,3,4,7-tetrahydrooxepine?
The InChIKey is PHSWXBXQUOEVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrO/c7-6-2-1-4-8-5-3-6/h3H,1-2,4-5H2.
What are the key properties of 5-bromo-2,3,4,7-tetrahydrooxepine?
5-bromo-2,3,4,7-tetrahydrooxepine has a molecular weight of 177.04 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,3,4,7-tetrahydrooxepine is sourced from PubChem (CID 156706132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).