2-(bromomethyl)oxirane;1-(1,3-dibromopropan-2-yloxy)-2-methylbenzene

C13H17Br3O2 — CID 87237783

IUPAC2-(bromomethyl)oxirane;1-(1,3-dibromopropan-2-yloxy)-2-methylbenzene
SMILESBrCC1CO1.Cc1ccccc1OC(CBr)CBr
InChIInChI=1S/C10H12Br2O.C3H5BrO/c1-8-4-2-3-5-10(8)13-9(6-11)7-12;4-1-3-2-5-3/h2-5,9H,6-7H2,1H3;3H,1-2H2
InChIKeyIZSUGSLYRZCSHT-UHFFFAOYSA-N
MW444.99 g/mol
LogP4.31
Rot. Bonds5

About 2-(bromomethyl)oxirane;1-(1,3-dibromopropan-2-yloxy)-2-methylbenzene

2-(bromomethyl)oxirane;1-(1,3-dibromopropan-2-yloxy)-2-methylbenzene (PubChem CID 87237783) has the molecular formula C13H17Br3O2 and a molecular weight of 444.99 g/mol. Its IUPAC name is 2-(bromomethyl)oxirane;1-(1,3-dibromopropan-2-yloxy)-2-methylbenzene.

Molecular Properties

Compound Name2-(bromomethyl)oxirane;1-(1,3-dibromopropan-2-yloxy)-2-methylbenzene
PubChem CID87237783
Molecular FormulaC13H17Br3O2
Molecular Weight444.99 g/mol
Exact Mass441.88
IUPAC Name2-(bromomethyl)oxirane;1-(1,3-dibromopropan-2-yloxy)-2-methylbenzene
SMILESBrCC1CO1.Cc1ccccc1OC(CBr)CBr
InChIInChI=1S/C10H12Br2O.C3H5BrO/c1-8-4-2-3-5-10(8)13-9(6-11)7-12;4-1-3-2-5-3/h2-5,9H,6-7H2,1H3;3H,1-2H2
InChIKeyIZSUGSLYRZCSHT-UHFFFAOYSA-N
XLogP4.31
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.99
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Cresyl glycidyl ether
CID 16606
2-Methylanisole
CID 33637
o-CRESYL GLYCIDYL ETHER
CID 16640
Benzopyran
CID 9211
2-Vinylanisole
CID 61153
2,3-Dihydro-2-methylbenzofuran
CID 101130
2-Methoxybenzyl ethyl ether
CID 105179
((p-(2-Methoxyethyl)phenoxy)methyl)oxirane
CID 92515
Allyl o-tolyl ether
CID 136749
((p-Nonylphenoxy)methyl)oxirane
CID 61374
Feniculin
CID 91746961
2-((4-Methoxyphenyl)methyl)oxirane
CID 40004

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)oxirane;1-(1,3-dibromopropan-2-yloxy)-2-methylbenzene?
The IUPAC name of 2-(bromomethyl)oxirane;1-(1,3-dibromopropan-2-yloxy)-2-methylbenzene (CID 87237783) is 2-(bromomethyl)oxirane;1-(1,3-dibromopropan-2-yloxy)-2-methylbenzene.
What is the SMILES notation for 2-(bromomethyl)oxirane;1-(1,3-dibromopropan-2-yloxy)-2-methylbenzene?
The canonical SMILES for 2-(bromomethyl)oxirane;1-(1,3-dibromopropan-2-yloxy)-2-methylbenzene is BrCC1CO1.Cc1ccccc1OC(CBr)CBr.
What is the InChIKey of 2-(bromomethyl)oxirane;1-(1,3-dibromopropan-2-yloxy)-2-methylbenzene?
The InChIKey is IZSUGSLYRZCSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Br2O.C3H5BrO/c1-8-4-2-3-5-10(8)13-9(6-11)7-12;4-1-3-2-5-3/h2-5,9H,6-7H2,1H3;3H,1-2H2.
What are the key properties of 2-(bromomethyl)oxirane;1-(1,3-dibromopropan-2-yloxy)-2-methylbenzene?
2-(bromomethyl)oxirane;1-(1,3-dibromopropan-2-yloxy)-2-methylbenzene has a molecular weight of 444.99 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)oxirane;1-(1,3-dibromopropan-2-yloxy)-2-methylbenzene is sourced from PubChem (CID 87237783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).