2-bromooxane

C5H9BrO — CID 13070295

IUPAC2-bromooxane
SMILESBrC1CCCCO1
InChIInChI=1S/C5H9BrO/c6-5-3-1-2-4-7-5/h5H,1-4H2
InChIKeyWSVBQUZNVUWORE-UHFFFAOYSA-N
MW165.03 g/mol
LogP1.91
Rot. Bonds

About 2-bromooxane

2-bromooxane (PubChem CID 13070295) has the molecular formula C5H9BrO and a molecular weight of 165.03 g/mol. Its IUPAC name is 2-bromooxane.

Molecular Properties

Compound Name2-bromooxane
PubChem CID13070295
Molecular FormulaC5H9BrO
Molecular Weight165.03 g/mol
Exact Mass163.98
IUPAC Name2-bromooxane
SMILESBrC1CCCCO1
InChIInChI=1S/C5H9BrO/c6-5-3-1-2-4-7-5/h5H,1-4H2
InChIKeyWSVBQUZNVUWORE-UHFFFAOYSA-N
XLogP1.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.03
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(Bromomethyl)tetrahydro-2H-pyran
CID 141917
3-Bromooxane
CID 12251081
4-Bromotetrahydropyran
CID 13349654
4-(Bromomethyl)oxane
CID 2773286
3-(Bromomethyl)oxane
CID 22617257
4-(2-Bromoethyl)oxane
CID 22637012
2,3-Dibromotetrahydro-2H-pyran
CID 10911743
3-Bromo-2-fluorooxane
CID 14433712
3,4-Dibromooxane
CID 21750408
(2R)-2-bromooxane
CID 102076393
(2S,3R)-3-bromo-2-fluorooxane
CID 23236905
1-Bromo-5-(2-fluoroethoxy)pentane
CID 10889229

Frequently Asked Questions

What is the IUPAC name of 2-bromooxane?
The IUPAC name of 2-bromooxane (CID 13070295) is 2-bromooxane.
What is the SMILES notation for 2-bromooxane?
The canonical SMILES for 2-bromooxane is BrC1CCCCO1.
What is the InChIKey of 2-bromooxane?
The InChIKey is WSVBQUZNVUWORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BrO/c6-5-3-1-2-4-7-5/h5H,1-4H2.
What are the key properties of 2-bromooxane?
2-bromooxane has a molecular weight of 165.03 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromooxane is sourced from PubChem (CID 13070295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).