2-(2-bromoethyl)oxane

C7H13BrO — CID 12791586

IUPAC2-(2-bromoethyl)oxane
SMILESBrCCC1CCCCO1
InChIInChI=1S/C7H13BrO/c8-5-4-7-3-1-2-6-9-7/h7H,1-6H2
InChIKeyPCXOVDMMOFKADA-UHFFFAOYSA-N
MW193.08 g/mol
LogP2.34
Rot. Bonds2

About 2-(2-bromoethyl)oxane

2-(2-bromoethyl)oxane (PubChem CID 12791586) has the molecular formula C7H13BrO and a molecular weight of 193.08 g/mol. Its IUPAC name is 2-(2-bromoethyl)oxane.

Molecular Properties

Compound Name2-(2-bromoethyl)oxane
PubChem CID12791586
Molecular FormulaC7H13BrO
Molecular Weight193.08 g/mol
Exact Mass192.01
IUPAC Name2-(2-bromoethyl)oxane
SMILESBrCCC1CCCCO1
InChIInChI=1S/C7H13BrO/c8-5-4-7-3-1-2-6-9-7/h7H,1-6H2
InChIKeyPCXOVDMMOFKADA-UHFFFAOYSA-N
XLogP2.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.08
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(2-bromoethyl)oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethyl)oxane?
The IUPAC name of 2-(2-bromoethyl)oxane (CID 12791586) is 2-(2-bromoethyl)oxane.
What is the SMILES notation for 2-(2-bromoethyl)oxane?
The canonical SMILES for 2-(2-bromoethyl)oxane is BrCCC1CCCCO1.
What is the InChIKey of 2-(2-bromoethyl)oxane?
The InChIKey is PCXOVDMMOFKADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrO/c8-5-4-7-3-1-2-6-9-7/h7H,1-6H2.
What are the key properties of 2-(2-bromoethyl)oxane?
2-(2-bromoethyl)oxane has a molecular weight of 193.08 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)oxane is sourced from PubChem (CID 12791586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).