2-(4-bromobutyl)oxirane

C6H11BrO — CID 12749918

IUPAC2-(4-bromobutyl)oxirane
SMILESBrCCCCC1CO1
InChIInChI=1S/C6H11BrO/c7-4-2-1-3-6-5-8-6/h6H,1-5H2
InChIKeyDDDKRQUCUNMSDF-UHFFFAOYSA-N
MW179.06 g/mol
LogP1.95
Rot. Bonds4

About 2-(4-bromobutyl)oxirane

2-(4-bromobutyl)oxirane (PubChem CID 12749918) has the molecular formula C6H11BrO and a molecular weight of 179.06 g/mol. Its IUPAC name is 2-(4-bromobutyl)oxirane.

Molecular Properties

Compound Name2-(4-bromobutyl)oxirane
PubChem CID12749918
Molecular FormulaC6H11BrO
Molecular Weight179.06 g/mol
Exact Mass178.00
IUPAC Name2-(4-bromobutyl)oxirane
SMILESBrCCCCC1CO1
InChIInChI=1S/C6H11BrO/c7-4-2-1-3-6-5-8-6/h6H,1-5H2
InChIKeyDDDKRQUCUNMSDF-UHFFFAOYSA-N
XLogP1.95
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.06
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-(4-bromobutyl)oxirane 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-(4-bromobutyl)oxirane?
The IUPAC name of 2-(4-bromobutyl)oxirane (CID 12749918) is 2-(4-bromobutyl)oxirane.
What is the SMILES notation for 2-(4-bromobutyl)oxirane?
The canonical SMILES for 2-(4-bromobutyl)oxirane is BrCCCCC1CO1.
What is the InChIKey of 2-(4-bromobutyl)oxirane?
The InChIKey is DDDKRQUCUNMSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrO/c7-4-2-1-3-6-5-8-6/h6H,1-5H2.
What are the key properties of 2-(4-bromobutyl)oxirane?
2-(4-bromobutyl)oxirane has a molecular weight of 179.06 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobutyl)oxirane is sourced from PubChem (CID 12749918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).