1-(2-bromo-1,3-benzoxazol-4-yl)-2-chloroethanone

C9H5BrClNO2 — CID 131166982

IUPAC1-(2-bromo-1,3-benzoxazol-4-yl)-2-chloroethanone
SMILESO=C(CCl)c1cccc2oc(Br)nc12
InChIInChI=1S/C9H5BrClNO2/c10-9-12-8-5(6(13)4-11)2-1-3-7(8)14-9/h1-3H,4H2
InChIKeyJAKPSUWMRCAOFS-UHFFFAOYSA-N
MW274.50 g/mol
LogP3.01
Rot. Bonds2

About 1-(2-bromo-1,3-benzoxazol-4-yl)-2-chloroethanone

1-(2-bromo-1,3-benzoxazol-4-yl)-2-chloroethanone (PubChem CID 131166982) has the molecular formula C9H5BrClNO2 and a molecular weight of 274.50 g/mol. Its IUPAC name is 1-(2-bromo-1,3-benzoxazol-4-yl)-2-chloroethanone.

Molecular Properties

Compound Name1-(2-bromo-1,3-benzoxazol-4-yl)-2-chloroethanone
PubChem CID131166982
Molecular FormulaC9H5BrClNO2
Molecular Weight274.50 g/mol
Exact Mass272.92
IUPAC Name1-(2-bromo-1,3-benzoxazol-4-yl)-2-chloroethanone
SMILESO=C(CCl)c1cccc2oc(Br)nc12
InChIInChI=1S/C9H5BrClNO2/c10-9-12-8-5(6(13)4-11)2-1-3-7(8)14-9/h1-3H,4H2
InChIKeyJAKPSUWMRCAOFS-UHFFFAOYSA-N
XLogP3.01
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.50
LogP ≤ 53.01
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 1-(2-bromo-1,3-benzoxazol-4-yl)-2-chloroethanone?
The IUPAC name of 1-(2-bromo-1,3-benzoxazol-4-yl)-2-chloroethanone (CID 131166982) is 1-(2-bromo-1,3-benzoxazol-4-yl)-2-chloroethanone.
What is the SMILES notation for 1-(2-bromo-1,3-benzoxazol-4-yl)-2-chloroethanone?
The canonical SMILES for 1-(2-bromo-1,3-benzoxazol-4-yl)-2-chloroethanone is O=C(CCl)c1cccc2oc(Br)nc12.
What is the InChIKey of 1-(2-bromo-1,3-benzoxazol-4-yl)-2-chloroethanone?
The InChIKey is JAKPSUWMRCAOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClNO2/c10-9-12-8-5(6(13)4-11)2-1-3-7(8)14-9/h1-3H,4H2.
What are the key properties of 1-(2-bromo-1,3-benzoxazol-4-yl)-2-chloroethanone?
1-(2-bromo-1,3-benzoxazol-4-yl)-2-chloroethanone has a molecular weight of 274.50 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-1,3-benzoxazol-4-yl)-2-chloroethanone is sourced from PubChem (CID 131166982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).