1-[3-(2,4-dibromophenyl)-3-phenyloxiran-2-yl]imidazole

C17H12Br2N2O — CID 3061576

IUPAC1-[3-(2,4-dibromophenyl)-3-phenyloxiran-2-yl]imidazole
SMILESBrc1ccc(C2(c3ccccc3)OC2n2ccnc2)c(Br)c1
InChIInChI=1S/C17H12Br2N2O/c18-13-6-7-14(15(19)10-13)17(12-4-2-1-3-5-12)16(22-17)21-9-8-20-11-21/h1-11,16H
InChIKeyONLQUHJJIYRBCQ-UHFFFAOYSA-N
MW420.10 g/mol
LogP4.88
Rot. Bonds3

About 1-[3-(2,4-dibromophenyl)-3-phenyloxiran-2-yl]imidazole

1-[3-(2,4-dibromophenyl)-3-phenyloxiran-2-yl]imidazole (PubChem CID 3061576) has the molecular formula C17H12Br2N2O and a molecular weight of 420.10 g/mol. Its IUPAC name is 1-[3-(2,4-dibromophenyl)-3-phenyloxiran-2-yl]imidazole.

Molecular Properties

Compound Name1-[3-(2,4-dibromophenyl)-3-phenyloxiran-2-yl]imidazole
PubChem CID3061576
Molecular FormulaC17H12Br2N2O
Molecular Weight420.10 g/mol
Exact Mass417.93
IUPAC Name1-[3-(2,4-dibromophenyl)-3-phenyloxiran-2-yl]imidazole
SMILESBrc1ccc(C2(c3ccccc3)OC2n2ccnc2)c(Br)c1
InChIInChI=1S/C17H12Br2N2O/c18-13-6-7-14(15(19)10-13)17(12-4-2-1-3-5-12)16(22-17)21-9-8-20-11-21/h1-11,16H
InChIKeyONLQUHJJIYRBCQ-UHFFFAOYSA-N
XLogP4.88
TPSA30.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.10
LogP ≤ 54.88
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 1-[3-(2,4-dibromophenyl)-3-phenyloxiran-2-yl]imidazole?
The IUPAC name of 1-[3-(2,4-dibromophenyl)-3-phenyloxiran-2-yl]imidazole (CID 3061576) is 1-[3-(2,4-dibromophenyl)-3-phenyloxiran-2-yl]imidazole.
What is the SMILES notation for 1-[3-(2,4-dibromophenyl)-3-phenyloxiran-2-yl]imidazole?
The canonical SMILES for 1-[3-(2,4-dibromophenyl)-3-phenyloxiran-2-yl]imidazole is Brc1ccc(C2(c3ccccc3)OC2n2ccnc2)c(Br)c1.
What is the InChIKey of 1-[3-(2,4-dibromophenyl)-3-phenyloxiran-2-yl]imidazole?
The InChIKey is ONLQUHJJIYRBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br2N2O/c18-13-6-7-14(15(19)10-13)17(12-4-2-1-3-5-12)16(22-17)21-9-8-20-11-21/h1-11,16H.
What are the key properties of 1-[3-(2,4-dibromophenyl)-3-phenyloxiran-2-yl]imidazole?
1-[3-(2,4-dibromophenyl)-3-phenyloxiran-2-yl]imidazole has a molecular weight of 420.10 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-dibromophenyl)-3-phenyloxiran-2-yl]imidazole is sourced from PubChem (CID 3061576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).