2-[[3-bromo-2-[2-(oxiran-2-yl)ethoxy]phenyl]methyl]oxirane

C13H15BrO3 — CID 59869434

IUPAC2-[[3-bromo-2-[2-(oxiran-2-yl)ethoxy]phenyl]methyl]oxirane
SMILESBrc1cccc(CC2CO2)c1OCCC1CO1
InChIInChI=1S/C13H15BrO3/c14-12-3-1-2-9(6-11-8-17-11)13(12)15-5-4-10-7-16-10/h1-3,10-11H,4-8H2
InChIKeyUGXQJHNMQZWLRK-UHFFFAOYSA-N
MW299.16 g/mol
LogP2.56
Rot. Bonds6

About 2-[[3-bromo-2-[2-(oxiran-2-yl)ethoxy]phenyl]methyl]oxirane

2-[[3-bromo-2-[2-(oxiran-2-yl)ethoxy]phenyl]methyl]oxirane (PubChem CID 59869434) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is 2-[[3-bromo-2-[2-(oxiran-2-yl)ethoxy]phenyl]methyl]oxirane.

Molecular Properties

Compound Name2-[[3-bromo-2-[2-(oxiran-2-yl)ethoxy]phenyl]methyl]oxirane
PubChem CID59869434
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Name2-[[3-bromo-2-[2-(oxiran-2-yl)ethoxy]phenyl]methyl]oxirane
SMILESBrc1cccc(CC2CO2)c1OCCC1CO1
InChIInChI=1S/C13H15BrO3/c14-12-3-1-2-9(6-11-8-17-11)13(12)15-5-4-10-7-16-10/h1-3,10-11H,4-8H2
InChIKeyUGXQJHNMQZWLRK-UHFFFAOYSA-N
XLogP2.56
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methanol
CID 65162888
N-[[3-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-2-amine
CID 65158931
2-[[3,5-dibromo-2-[4-(oxiran-2-yl)butoxy]phenyl]methyl]oxirane
CID 59869460
(2S)-2-[[3,5-dibromo-2-[3-[2,4-dibromo-6-(oxiran-2-ylmethyl)phenoxy]propoxy]phenyl]methyl]oxirane
CID 89020634
3-bromo-2-[2-(oxolan-2-yl)ethoxy]aniline
CID 81499922
methane;2-[[2-(oxiran-2-ylmethyl)phenyl]methyl]oxirane
CID 174690186
2-[[4-bromo-5-(oxiran-2-ylmethyl)naphthalen-2-yl]methyl]oxirane
CID 139602750
2-[2-[2-(chloromethyl)-6-fluorophenoxy]ethyl]oxolane
CID 112613659
1-bromo-3-(chloromethyl)-2-(2-fluoroethoxy)benzene
CID 80694612
2-[[3-(2-methylbutyl)-2-(oxiran-2-ylmethoxy)phenyl]methyl]oxirane
CID 89179632
2,3-bis(oxiran-2-ylmethyl)phenol
CID 19029836
azane;2-[[2-[[2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]-6-(oxiran-2-ylmethyl)phenyl]methyl]oxirane
CID 87240097

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-2-[2-(oxiran-2-yl)ethoxy]phenyl]methyl]oxirane?
The IUPAC name of 2-[[3-bromo-2-[2-(oxiran-2-yl)ethoxy]phenyl]methyl]oxirane (CID 59869434) is 2-[[3-bromo-2-[2-(oxiran-2-yl)ethoxy]phenyl]methyl]oxirane.
What is the SMILES notation for 2-[[3-bromo-2-[2-(oxiran-2-yl)ethoxy]phenyl]methyl]oxirane?
The canonical SMILES for 2-[[3-bromo-2-[2-(oxiran-2-yl)ethoxy]phenyl]methyl]oxirane is Brc1cccc(CC2CO2)c1OCCC1CO1.
What is the InChIKey of 2-[[3-bromo-2-[2-(oxiran-2-yl)ethoxy]phenyl]methyl]oxirane?
The InChIKey is UGXQJHNMQZWLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c14-12-3-1-2-9(6-11-8-17-11)13(12)15-5-4-10-7-16-10/h1-3,10-11H,4-8H2.
What are the key properties of 2-[[3-bromo-2-[2-(oxiran-2-yl)ethoxy]phenyl]methyl]oxirane?
2-[[3-bromo-2-[2-(oxiran-2-yl)ethoxy]phenyl]methyl]oxirane has a molecular weight of 299.16 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-2-[2-(oxiran-2-yl)ethoxy]phenyl]methyl]oxirane is sourced from PubChem (CID 59869434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).