2-[dibromo-(2-methylphenoxy)methyl]oxirane

C10H10Br2O2 — CID 102058647

IUPAC2-[dibromo-(2-methylphenoxy)methyl]oxirane
SMILESCc1ccccc1OC(Br)(Br)C1CO1
InChIInChI=1S/C10H10Br2O2/c1-7-4-2-3-5-8(7)14-10(11,12)9-6-13-9/h2-5,9H,6H2,1H3
InChIKeyICFKDNNVLRLWJH-UHFFFAOYSA-N
MW322.00 g/mol
LogP3.22
Rot. Bonds3

About 2-[dibromo-(2-methylphenoxy)methyl]oxirane

2-[dibromo-(2-methylphenoxy)methyl]oxirane (PubChem CID 102058647) has the molecular formula C10H10Br2O2 and a molecular weight of 322.00 g/mol. Its IUPAC name is 2-[dibromo-(2-methylphenoxy)methyl]oxirane.

Molecular Properties

Compound Name2-[dibromo-(2-methylphenoxy)methyl]oxirane
PubChem CID102058647
Molecular FormulaC10H10Br2O2
Molecular Weight322.00 g/mol
Exact Mass319.90
IUPAC Name2-[dibromo-(2-methylphenoxy)methyl]oxirane
SMILESCc1ccccc1OC(Br)(Br)C1CO1
InChIInChI=1S/C10H10Br2O2/c1-7-4-2-3-5-8(7)14-10(11,12)9-6-13-9/h2-5,9H,6H2,1H3
InChIKeyICFKDNNVLRLWJH-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
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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Frequently Asked Questions

What is the IUPAC name of 2-[dibromo-(2-methylphenoxy)methyl]oxirane?
The IUPAC name of 2-[dibromo-(2-methylphenoxy)methyl]oxirane (CID 102058647) is 2-[dibromo-(2-methylphenoxy)methyl]oxirane.
What is the SMILES notation for 2-[dibromo-(2-methylphenoxy)methyl]oxirane?
The canonical SMILES for 2-[dibromo-(2-methylphenoxy)methyl]oxirane is Cc1ccccc1OC(Br)(Br)C1CO1.
What is the InChIKey of 2-[dibromo-(2-methylphenoxy)methyl]oxirane?
The InChIKey is ICFKDNNVLRLWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Br2O2/c1-7-4-2-3-5-8(7)14-10(11,12)9-6-13-9/h2-5,9H,6H2,1H3.
What are the key properties of 2-[dibromo-(2-methylphenoxy)methyl]oxirane?
2-[dibromo-(2-methylphenoxy)methyl]oxirane has a molecular weight of 322.00 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dibromo-(2-methylphenoxy)methyl]oxirane is sourced from PubChem (CID 102058647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).