2-[(2,3,4,5,6-pentabromophenoxy)methyl]oxirane

C9H5Br5O2 — CID 71364739

IUPAC2-[(2,3,4,5,6-pentabromophenoxy)methyl]oxirane
SMILESBrc1c(Br)c(Br)c(OCC2CO2)c(Br)c1Br
InChIInChI=1S/C9H5Br5O2/c10-4-5(11)7(13)9(8(14)6(4)12)16-2-3-1-15-3/h3H,1-2H2
InChIKeyFKDGCMBSOOIJCL-UHFFFAOYSA-N
MW544.66 g/mol
LogP5.28
Rot. Bonds3

About 2-[(2,3,4,5,6-pentabromophenoxy)methyl]oxirane

2-[(2,3,4,5,6-pentabromophenoxy)methyl]oxirane (PubChem CID 71364739) has the molecular formula C9H5Br5O2 and a molecular weight of 544.66 g/mol. Its IUPAC name is 2-[(2,3,4,5,6-pentabromophenoxy)methyl]oxirane.

Molecular Properties

Compound Name2-[(2,3,4,5,6-pentabromophenoxy)methyl]oxirane
PubChem CID71364739
Molecular FormulaC9H5Br5O2
Molecular Weight544.66 g/mol
Exact Mass539.62
IUPAC Name2-[(2,3,4,5,6-pentabromophenoxy)methyl]oxirane
SMILESBrc1c(Br)c(Br)c(OCC2CO2)c(Br)c1Br
InChIInChI=1S/C9H5Br5O2/c10-4-5(11)7(13)9(8(14)6(4)12)16-2-3-1-15-3/h3H,1-2H2
InChIKeyFKDGCMBSOOIJCL-UHFFFAOYSA-N
XLogP5.28
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.66
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[(2,3,4,5,6-pentabromophenoxy)methyl]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-[[2,3,5,6-tetrabromo-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 57190292
(2S)-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]oxirane
CID 101432995
2,4,6-tris[[(2S)-oxiran-2-yl]methoxy]-1,3,5-triazine
CID 90471145
2-[bis[2,3,5,6-tetrabromo-4-(2,3,4,5,6-pentabromophenoxy)phenyl]methoxymethyl]oxirane
CID 146497126
2-[(3,4-dibromo-5-methylphenoxy)methyl]oxirane
CID 101298514
2-[(3,5-dibromophenoxy)methyl]oxirane
CID 101286971
(2R)-2-[(2,6-dimethylphenoxy)methyl]oxirane
CID 7127515
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-[(4-chloro-3,5-dimethylphenoxy)methyl]oxirane
CID 43175697
2-[[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-[2,6-dibromo-4-[2-[3,5-dibromo-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 160813458
2-[[2-[[2-(oxiran-2-ylmethoxy)-3-[[2-(oxiran-2-ylmethoxy)-3-[[2-(oxiran-2-ylmethoxy)phenyl]methyl]phenyl]methyl]phenyl]methyl]phenoxy]methyl]oxirane
CID 134322112
2-[[4-[4-(oxiran-2-ylmethoxy)-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methyl]oxirane
CID 87443194

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,4,5,6-pentabromophenoxy)methyl]oxirane?
The IUPAC name of 2-[(2,3,4,5,6-pentabromophenoxy)methyl]oxirane (CID 71364739) is 2-[(2,3,4,5,6-pentabromophenoxy)methyl]oxirane.
What is the SMILES notation for 2-[(2,3,4,5,6-pentabromophenoxy)methyl]oxirane?
The canonical SMILES for 2-[(2,3,4,5,6-pentabromophenoxy)methyl]oxirane is Brc1c(Br)c(Br)c(OCC2CO2)c(Br)c1Br.
What is the InChIKey of 2-[(2,3,4,5,6-pentabromophenoxy)methyl]oxirane?
The InChIKey is FKDGCMBSOOIJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Br5O2/c10-4-5(11)7(13)9(8(14)6(4)12)16-2-3-1-15-3/h3H,1-2H2.
What are the key properties of 2-[(2,3,4,5,6-pentabromophenoxy)methyl]oxirane?
2-[(2,3,4,5,6-pentabromophenoxy)methyl]oxirane has a molecular weight of 544.66 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,4,5,6-pentabromophenoxy)methyl]oxirane is sourced from PubChem (CID 71364739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).