1-[5-bromo-2-(4-iodophenyl)-1,3-benzoxazol-7-yl]ethanone

C15H9BrINO2 — CID 67140754

IUPAC1-[5-bromo-2-(4-iodophenyl)-1,3-benzoxazol-7-yl]ethanone
SMILESCC(=O)c1cc(Br)cc2nc(-c3ccc(I)cc3)oc12
InChIInChI=1S/C15H9BrINO2/c1-8(19)12-6-10(16)7-13-14(12)20-15(18-13)9-2-4-11(17)5-3-9/h2-7H,1H3
InChIKeyQZVUVIQCCSQLIS-UHFFFAOYSA-N
MW442.05 g/mol
LogP5.06
Rot. Bonds2

About 1-[5-bromo-2-(4-iodophenyl)-1,3-benzoxazol-7-yl]ethanone

1-[5-bromo-2-(4-iodophenyl)-1,3-benzoxazol-7-yl]ethanone (PubChem CID 67140754) has the molecular formula C15H9BrINO2 and a molecular weight of 442.05 g/mol. Its IUPAC name is 1-[5-bromo-2-(4-iodophenyl)-1,3-benzoxazol-7-yl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-2-(4-iodophenyl)-1,3-benzoxazol-7-yl]ethanone
PubChem CID67140754
Molecular FormulaC15H9BrINO2
Molecular Weight442.05 g/mol
Exact Mass440.89
IUPAC Name1-[5-bromo-2-(4-iodophenyl)-1,3-benzoxazol-7-yl]ethanone
SMILESCC(=O)c1cc(Br)cc2nc(-c3ccc(I)cc3)oc12
InChIInChI=1S/C15H9BrINO2/c1-8(19)12-6-10(16)7-13-14(12)20-15(18-13)9-2-4-11(17)5-3-9/h2-7H,1H3
InChIKeyQZVUVIQCCSQLIS-UHFFFAOYSA-N
XLogP5.06
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.05
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(4-iodophenyl)-1,3-benzoxazol-7-yl]ethanone?
The IUPAC name of 1-[5-bromo-2-(4-iodophenyl)-1,3-benzoxazol-7-yl]ethanone (CID 67140754) is 1-[5-bromo-2-(4-iodophenyl)-1,3-benzoxazol-7-yl]ethanone.
What is the SMILES notation for 1-[5-bromo-2-(4-iodophenyl)-1,3-benzoxazol-7-yl]ethanone?
The canonical SMILES for 1-[5-bromo-2-(4-iodophenyl)-1,3-benzoxazol-7-yl]ethanone is CC(=O)c1cc(Br)cc2nc(-c3ccc(I)cc3)oc12.
What is the InChIKey of 1-[5-bromo-2-(4-iodophenyl)-1,3-benzoxazol-7-yl]ethanone?
The InChIKey is QZVUVIQCCSQLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrINO2/c1-8(19)12-6-10(16)7-13-14(12)20-15(18-13)9-2-4-11(17)5-3-9/h2-7H,1H3.
What are the key properties of 1-[5-bromo-2-(4-iodophenyl)-1,3-benzoxazol-7-yl]ethanone?
1-[5-bromo-2-(4-iodophenyl)-1,3-benzoxazol-7-yl]ethanone has a molecular weight of 442.05 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(4-iodophenyl)-1,3-benzoxazol-7-yl]ethanone is sourced from PubChem (CID 67140754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).