2-[(5-bromo-2-prop-2-enoxyphenyl)methyl]oxirane

C12H13BrO2 — CID 177437623

IUPAC2-[(5-bromo-2-prop-2-enoxyphenyl)methyl]oxirane
SMILESC=CCOc1ccc(Br)cc1CC1CO1
InChIInChI=1S/C12H13BrO2/c1-2-5-14-12-4-3-10(13)6-9(12)7-11-8-15-11/h2-4,6,11H,1,5,7-8H2
InChIKeyJYNNXHPYYUENQT-UHFFFAOYSA-N
MW269.14 g/mol
LogP2.96
Rot. Bonds5

About 2-[(5-bromo-2-prop-2-enoxyphenyl)methyl]oxirane

2-[(5-bromo-2-prop-2-enoxyphenyl)methyl]oxirane (PubChem CID 177437623) has the molecular formula C12H13BrO2 and a molecular weight of 269.14 g/mol. Its IUPAC name is 2-[(5-bromo-2-prop-2-enoxyphenyl)methyl]oxirane.

Molecular Properties

Compound Name2-[(5-bromo-2-prop-2-enoxyphenyl)methyl]oxirane
PubChem CID177437623
Molecular FormulaC12H13BrO2
Molecular Weight269.14 g/mol
Exact Mass268.01
IUPAC Name2-[(5-bromo-2-prop-2-enoxyphenyl)methyl]oxirane
SMILESC=CCOc1ccc(Br)cc1CC1CO1
InChIInChI=1S/C12H13BrO2/c1-2-5-14-12-4-3-10(13)6-9(12)7-11-8-15-11/h2-4,6,11H,1,5,7-8H2
InChIKeyJYNNXHPYYUENQT-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
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'}

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Related Compounds

2-[(5-chloro-2-prop-2-enoxyphenyl)methyl]oxirane
CID 177441879
2-(5-bromo-2-prop-2-enoxyphenyl)ethanamine
CID 60905064
1-(5-bromo-2-prop-2-enoxyphenyl)propan-2-amine
CID 60907452
N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 2992441
2-[(2-methoxy-6-prop-2-enoxyphenyl)methyl]oxirane
CID 177394932
N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]-3,4-dichloroaniline
CID 126201034
(2S)-2-[(4-bromo-2-fluorophenoxy)methyl]oxirane
CID 87657990
2-[[2-methoxy-5-[4-methoxy-3-(oxiran-2-ylmethyl)phenyl]sulfonylphenyl]methyl]oxirane;1-methoxy-4-(4-methoxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylbenzene
CID 87904811
2-[[2-(2-prop-2-enoxyphenyl)cyclobuta-1,3-dien-1-yl]methyl]oxirane
CID 142873935
(2S)-2-[[3,5-dibromo-2-[3-[2,4-dibromo-6-(oxiran-2-ylmethyl)phenoxy]propoxy]phenyl]methyl]oxirane
CID 89020634
2-[1-(2,4-dibromophenoxy)but-3-enyl]oxirane
CID 101293373
2-[[3-[3-(oxiran-2-ylmethyl)-2-prop-2-enylphenoxy]-2-prop-2-enylphenyl]methyl]oxirane
CID 23343467

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-prop-2-enoxyphenyl)methyl]oxirane?
The IUPAC name of 2-[(5-bromo-2-prop-2-enoxyphenyl)methyl]oxirane (CID 177437623) is 2-[(5-bromo-2-prop-2-enoxyphenyl)methyl]oxirane.
What is the SMILES notation for 2-[(5-bromo-2-prop-2-enoxyphenyl)methyl]oxirane?
The canonical SMILES for 2-[(5-bromo-2-prop-2-enoxyphenyl)methyl]oxirane is C=CCOc1ccc(Br)cc1CC1CO1.
What is the InChIKey of 2-[(5-bromo-2-prop-2-enoxyphenyl)methyl]oxirane?
The InChIKey is JYNNXHPYYUENQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO2/c1-2-5-14-12-4-3-10(13)6-9(12)7-11-8-15-11/h2-4,6,11H,1,5,7-8H2.
What are the key properties of 2-[(5-bromo-2-prop-2-enoxyphenyl)methyl]oxirane?
2-[(5-bromo-2-prop-2-enoxyphenyl)methyl]oxirane has a molecular weight of 269.14 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-prop-2-enoxyphenyl)methyl]oxirane is sourced from PubChem (CID 177437623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).