2-[(3,4-dibromo-5-methylphenoxy)methyl]oxirane

C10H10Br2O2 — CID 101298514

IUPAC2-[(3,4-dibromo-5-methylphenoxy)methyl]oxirane
SMILESCc1cc(OCC2CO2)cc(Br)c1Br
InChIInChI=1S/C10H10Br2O2/c1-6-2-7(3-9(11)10(6)12)13-4-8-5-14-8/h2-3,8H,4-5H2,1H3
InChIKeyMBLKNPBVKSCSBH-UHFFFAOYSA-N
MW322.00 g/mol
LogP3.30
Rot. Bonds3

About 2-[(3,4-dibromo-5-methylphenoxy)methyl]oxirane

2-[(3,4-dibromo-5-methylphenoxy)methyl]oxirane (PubChem CID 101298514) has the molecular formula C10H10Br2O2 and a molecular weight of 322.00 g/mol. Its IUPAC name is 2-[(3,4-dibromo-5-methylphenoxy)methyl]oxirane.

Molecular Properties

Compound Name2-[(3,4-dibromo-5-methylphenoxy)methyl]oxirane
PubChem CID101298514
Molecular FormulaC10H10Br2O2
Molecular Weight322.00 g/mol
Exact Mass319.90
IUPAC Name2-[(3,4-dibromo-5-methylphenoxy)methyl]oxirane
SMILESCc1cc(OCC2CO2)cc(Br)c1Br
InChIInChI=1S/C10H10Br2O2/c1-6-2-7(3-9(11)10(6)12)13-4-8-5-14-8/h2-3,8H,4-5H2,1H3
InChIKeyMBLKNPBVKSCSBH-UHFFFAOYSA-N
XLogP3.30
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.00
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chloro-3,5-dimethylphenoxy)methyl]oxirane
CID 43175697
2-[(3,5-dibromophenoxy)methyl]oxirane
CID 101286971
(2S)-2-[(4-fluoro-3-methylphenoxy)methyl]oxirane
CID 130493263
2-[[2,3,5,6-tetrabromo-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 57190292
2-[(2,3,4,5,6-pentabromophenoxy)methyl]oxirane
CID 71364739
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
(2R)-2-[(2,6-dimethylphenoxy)methyl]oxirane
CID 7127515
(2S)-2-[(2-bromo-5-methylphenoxy)methyl]oxirane
CID 142614118
2-[(4-methylphenoxy)methyl]oxirane;propane
CID 90972730
(2S)-2-[(3-chloro-4-methylphenoxy)methyl]oxirane
CID 40802006
2-[[3,5-bis(oxiran-2-ylmethoxy)-2-[3,5,7-tris[2,4,6-tris(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]phenoxy]methyl]oxirane
CID 87570733
2-[[2,6-bis(1-adamantyl)-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 87124676

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dibromo-5-methylphenoxy)methyl]oxirane?
The IUPAC name of 2-[(3,4-dibromo-5-methylphenoxy)methyl]oxirane (CID 101298514) is 2-[(3,4-dibromo-5-methylphenoxy)methyl]oxirane.
What is the SMILES notation for 2-[(3,4-dibromo-5-methylphenoxy)methyl]oxirane?
The canonical SMILES for 2-[(3,4-dibromo-5-methylphenoxy)methyl]oxirane is Cc1cc(OCC2CO2)cc(Br)c1Br.
What is the InChIKey of 2-[(3,4-dibromo-5-methylphenoxy)methyl]oxirane?
The InChIKey is MBLKNPBVKSCSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Br2O2/c1-6-2-7(3-9(11)10(6)12)13-4-8-5-14-8/h2-3,8H,4-5H2,1H3.
What are the key properties of 2-[(3,4-dibromo-5-methylphenoxy)methyl]oxirane?
2-[(3,4-dibromo-5-methylphenoxy)methyl]oxirane has a molecular weight of 322.00 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dibromo-5-methylphenoxy)methyl]oxirane is sourced from PubChem (CID 101298514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).