2-bromo-1-(6-ethyl-1,3-benzoxazol-2-yl)ethanone

C11H10BrNO2 — CID 131325415

IUPAC2-bromo-1-(6-ethyl-1,3-benzoxazol-2-yl)ethanone
SMILESCCc1ccc2nc(C(=O)CBr)oc2c1
InChIInChI=1S/C11H10BrNO2/c1-2-7-3-4-8-10(5-7)15-11(13-8)9(14)6-12/h3-5H,2,6H2,1H3
InChIKeyVNMXVGRTZGEIQM-UHFFFAOYSA-N
MW268.11 g/mol
LogP2.97
Rot. Bonds3

About 2-bromo-1-(6-ethyl-1,3-benzoxazol-2-yl)ethanone

2-bromo-1-(6-ethyl-1,3-benzoxazol-2-yl)ethanone (PubChem CID 131325415) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 2-bromo-1-(6-ethyl-1,3-benzoxazol-2-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(6-ethyl-1,3-benzoxazol-2-yl)ethanone
PubChem CID131325415
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Name2-bromo-1-(6-ethyl-1,3-benzoxazol-2-yl)ethanone
SMILESCCc1ccc2nc(C(=O)CBr)oc2c1
InChIInChI=1S/C11H10BrNO2/c1-2-7-3-4-8-10(5-7)15-11(13-8)9(14)6-12/h3-5H,2,6H2,1H3
InChIKeyVNMXVGRTZGEIQM-UHFFFAOYSA-N
XLogP2.97
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(6-ethyl-1,3-benzoxazol-2-yl)ethanone?
The IUPAC name of 2-bromo-1-(6-ethyl-1,3-benzoxazol-2-yl)ethanone (CID 131325415) is 2-bromo-1-(6-ethyl-1,3-benzoxazol-2-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(6-ethyl-1,3-benzoxazol-2-yl)ethanone?
The canonical SMILES for 2-bromo-1-(6-ethyl-1,3-benzoxazol-2-yl)ethanone is CCc1ccc2nc(C(=O)CBr)oc2c1.
What is the InChIKey of 2-bromo-1-(6-ethyl-1,3-benzoxazol-2-yl)ethanone?
The InChIKey is VNMXVGRTZGEIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c1-2-7-3-4-8-10(5-7)15-11(13-8)9(14)6-12/h3-5H,2,6H2,1H3.
What are the key properties of 2-bromo-1-(6-ethyl-1,3-benzoxazol-2-yl)ethanone?
2-bromo-1-(6-ethyl-1,3-benzoxazol-2-yl)ethanone has a molecular weight of 268.11 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(6-ethyl-1,3-benzoxazol-2-yl)ethanone is sourced from PubChem (CID 131325415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).