2-[(4-bromophenoxy)methyl]-3-prop-2-enyloxirane

C12H13BrO2 — CID 101293368

IUPAC2-[(4-bromophenoxy)methyl]-3-prop-2-enyloxirane
SMILESC=CCC1OC1COc1ccc(Br)cc1
InChIInChI=1S/C12H13BrO2/c1-2-3-11-12(15-11)8-14-10-6-4-9(13)5-7-10/h2,4-7,11-12H,1,3,8H2
InChIKeyWSJRATZXVVTCTP-UHFFFAOYSA-N
MW269.14 g/mol
LogP3.17
Rot. Bonds5

About 2-[(4-bromophenoxy)methyl]-3-prop-2-enyloxirane

2-[(4-bromophenoxy)methyl]-3-prop-2-enyloxirane (PubChem CID 101293368) has the molecular formula C12H13BrO2 and a molecular weight of 269.14 g/mol. Its IUPAC name is 2-[(4-bromophenoxy)methyl]-3-prop-2-enyloxirane.

Molecular Properties

Compound Name2-[(4-bromophenoxy)methyl]-3-prop-2-enyloxirane
PubChem CID101293368
Molecular FormulaC12H13BrO2
Molecular Weight269.14 g/mol
Exact Mass268.01
IUPAC Name2-[(4-bromophenoxy)methyl]-3-prop-2-enyloxirane
SMILESC=CCC1OC1COc1ccc(Br)cc1
InChIInChI=1S/C12H13BrO2/c1-2-3-11-12(15-11)8-14-10-6-4-9(13)5-7-10/h2,4-7,11-12H,1,3,8H2
InChIKeyWSJRATZXVVTCTP-UHFFFAOYSA-N
XLogP3.17
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(4-bromophenoxy)methyl]-3-prop-2-enyloxirane 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-bromophenoxy)methyl]-3-prop-2-enyloxirane?
The IUPAC name of 2-[(4-bromophenoxy)methyl]-3-prop-2-enyloxirane (CID 101293368) is 2-[(4-bromophenoxy)methyl]-3-prop-2-enyloxirane.
What is the SMILES notation for 2-[(4-bromophenoxy)methyl]-3-prop-2-enyloxirane?
The canonical SMILES for 2-[(4-bromophenoxy)methyl]-3-prop-2-enyloxirane is C=CCC1OC1COc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenoxy)methyl]-3-prop-2-enyloxirane?
The InChIKey is WSJRATZXVVTCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO2/c1-2-3-11-12(15-11)8-14-10-6-4-9(13)5-7-10/h2,4-7,11-12H,1,3,8H2.
What are the key properties of 2-[(4-bromophenoxy)methyl]-3-prop-2-enyloxirane?
2-[(4-bromophenoxy)methyl]-3-prop-2-enyloxirane has a molecular weight of 269.14 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenoxy)methyl]-3-prop-2-enyloxirane is sourced from PubChem (CID 101293368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).