2-(1-Bromoethyl)oxirane

C4H7BrO — CID 12211101

IUPAC2-(1-bromoethyl)oxirane
SMILESCC(C1CO1)Br
InChIInChI=1S/C4H7BrO/c1-3(5)4-2-6-4/h3-4H,2H2,1H3
InChIKeyYXGBQJQAKULVEL-UHFFFAOYSA-N
MW151.00 g/mol
LogP1.10
Rot. Bonds1

About 2-(1-Bromoethyl)oxirane

2-(1-Bromoethyl)oxirane (PubChem CID 12211101) has the molecular formula C4H7BrO and a molecular weight of 151.00 g/mol. Its IUPAC name is 2-(1-bromoethyl)oxirane.

Molecular Properties

Compound Name2-(1-Bromoethyl)oxirane
PubChem CID12211101
Molecular FormulaC4H7BrO
Molecular Weight151.00 g/mol
Exact Mass149.97
IUPAC Name2-(1-bromoethyl)oxirane
SMILESCC(C1CO1)Br
InChIInChI=1S/C4H7BrO/c1-3(5)4-2-6-4/h3-4H,2H2,1H3
InChIKeyYXGBQJQAKULVEL-UHFFFAOYSA-N
XLogP1.10
TPSA12.50 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity55

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.00
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(1-Bromoethyl)oxirane with MolForge

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

Launch Full Analysis

Related Compounds

2-(2-Bromoethyl)oxirane
CID 100414
(S)-(-)-(2-Bromoethyl)oxirane
CID 12442451
2-(Bromomethyl)-3-methyloxirane
CID 12741628
2-(Bromomethyl)-3-ethyloxirane
CID 22052895
2-(2-Bromo-1-fluoroethyl)oxirane
CID 10442095
1-Bromo-2-methoxycyclopropane
CID 129993554
2-(1-Bromo-2-fluoroethyl)oxirane
CID 10352092
3,4-Dibromo-1,2-epoxybutane
CID 10977267
Brompropenoxid
CID 19979467
2-(2-Bromoethyl)-3-methyl-oxirane
CID 558912
Pentane, 3-bromo-2-methoxy, erythro
CID 6430986
Pentane, 3-bromo-2-methoxy, threo
CID 6430987

Frequently Asked Questions

What is the IUPAC name of 2-(1-Bromoethyl)oxirane?
The IUPAC name of 2-(1-Bromoethyl)oxirane (CID 12211101) is 2-(1-bromoethyl)oxirane.
What is the SMILES notation for 2-(1-Bromoethyl)oxirane?
The canonical SMILES for 2-(1-Bromoethyl)oxirane is CC(C1CO1)Br.
What is the InChIKey of 2-(1-Bromoethyl)oxirane?
The InChIKey is YXGBQJQAKULVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BrO/c1-3(5)4-2-6-4/h3-4H,2H2,1H3.
What are the key properties of 2-(1-Bromoethyl)oxirane?
2-(1-Bromoethyl)oxirane has a molecular weight of 151.00 g/mol, XLogP of 1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-Bromoethyl)oxirane is sourced from PubChem (CID 12211101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).