methyl 3-(2-bromophenyl)-3-methyloxirane-2-carboxylate

C11H11BrO3 — CID 66438046

IUPACmethyl 3-(2-bromophenyl)-3-methyloxirane-2-carboxylate
SMILESCOC(=O)C1OC1(C)c1ccccc1Br
InChIInChI=1S/C11H11BrO3/c1-11(9(15-11)10(13)14-2)7-5-3-4-6-8(7)12/h3-6,9H,1-2H3
InChIKeyHFFDTIWOVXHCCE-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.24
Rot. Bonds2

About methyl 3-(2-bromophenyl)-3-methyloxirane-2-carboxylate

methyl 3-(2-bromophenyl)-3-methyloxirane-2-carboxylate (PubChem CID 66438046) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is methyl 3-(2-bromophenyl)-3-methyloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-bromophenyl)-3-methyloxirane-2-carboxylate
PubChem CID66438046
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Namemethyl 3-(2-bromophenyl)-3-methyloxirane-2-carboxylate
SMILESCOC(=O)C1OC1(C)c1ccccc1Br
InChIInChI=1S/C11H11BrO3/c1-11(9(15-11)10(13)14-2)7-5-3-4-6-8(7)12/h3-6,9H,1-2H3
InChIKeyHFFDTIWOVXHCCE-UHFFFAOYSA-N
XLogP2.24
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.24
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-bromophenyl)-3-methyloxirane-2-carboxylate?
The IUPAC name of methyl 3-(2-bromophenyl)-3-methyloxirane-2-carboxylate (CID 66438046) is methyl 3-(2-bromophenyl)-3-methyloxirane-2-carboxylate.
What is the SMILES notation for methyl 3-(2-bromophenyl)-3-methyloxirane-2-carboxylate?
The canonical SMILES for methyl 3-(2-bromophenyl)-3-methyloxirane-2-carboxylate is COC(=O)C1OC1(C)c1ccccc1Br.
What is the InChIKey of methyl 3-(2-bromophenyl)-3-methyloxirane-2-carboxylate?
The InChIKey is HFFDTIWOVXHCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-11(9(15-11)10(13)14-2)7-5-3-4-6-8(7)12/h3-6,9H,1-2H3.
What are the key properties of methyl 3-(2-bromophenyl)-3-methyloxirane-2-carboxylate?
methyl 3-(2-bromophenyl)-3-methyloxirane-2-carboxylate has a molecular weight of 271.11 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-bromophenyl)-3-methyloxirane-2-carboxylate is sourced from PubChem (CID 66438046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).