2-bromo-1-(5-methoxy-1,3-benzoxazol-2-yl)ethanone

C10H8BrNO3 — CID 131374321

IUPAC2-bromo-1-(5-methoxy-1,3-benzoxazol-2-yl)ethanone
SMILESCOc1ccc2oc(C(=O)CBr)nc2c1
InChIInChI=1S/C10H8BrNO3/c1-14-6-2-3-9-7(4-6)12-10(15-9)8(13)5-11/h2-4H,5H2,1H3
InChIKeyCJFNGSZFTIHPJW-UHFFFAOYSA-N
MW270.08 g/mol
LogP2.41
Rot. Bonds3

About 2-bromo-1-(5-methoxy-1,3-benzoxazol-2-yl)ethanone

2-bromo-1-(5-methoxy-1,3-benzoxazol-2-yl)ethanone (PubChem CID 131374321) has the molecular formula C10H8BrNO3 and a molecular weight of 270.08 g/mol. Its IUPAC name is 2-bromo-1-(5-methoxy-1,3-benzoxazol-2-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(5-methoxy-1,3-benzoxazol-2-yl)ethanone
PubChem CID131374321
Molecular FormulaC10H8BrNO3
Molecular Weight270.08 g/mol
Exact Mass268.97
IUPAC Name2-bromo-1-(5-methoxy-1,3-benzoxazol-2-yl)ethanone
SMILESCOc1ccc2oc(C(=O)CBr)nc2c1
InChIInChI=1S/C10H8BrNO3/c1-14-6-2-3-9-7(4-6)12-10(15-9)8(13)5-11/h2-4H,5H2,1H3
InChIKeyCJFNGSZFTIHPJW-UHFFFAOYSA-N
XLogP2.41
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.08
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]ethanone
CID 170837803
2-bromo-1-(5-chloro-1,3-benzoxazol-2-yl)ethanone
CID 131191319
2-bromo-1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]ethanone
CID 131306787
2-bromo-5-methoxy-1,3-benzoxazole
CID 83382782
ethane;5-methoxy-2-methyl-1,3-benzoxazole
CID 176938802
ethane;5-methoxy-2-methyl-1,3-benzoxazole
CID 145041643
2-bromo-1-(6-ethyl-1,3-benzoxazol-2-yl)ethanone
CID 131325415
1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]-2-chloroethanone
CID 131555614
ethyl (E)-3-(2-hydroxy-5-methoxyanilino)-2-(5-methoxy-1,3-benzoxazol-2-yl)prop-2-enoate
CID 146166365
1-(5-bromo-1,3-benzoxazol-2-yl)-2-chloroethanone
CID 131056023
azane;2-bromo-1-(4-methoxyphenyl)ethanone
CID 118975954
2-(2-ethyl-4-methoxyphenyl)-5-methoxy-1,3-benzoxazole
CID 69363330

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(5-methoxy-1,3-benzoxazol-2-yl)ethanone?
The IUPAC name of 2-bromo-1-(5-methoxy-1,3-benzoxazol-2-yl)ethanone (CID 131374321) is 2-bromo-1-(5-methoxy-1,3-benzoxazol-2-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(5-methoxy-1,3-benzoxazol-2-yl)ethanone?
The canonical SMILES for 2-bromo-1-(5-methoxy-1,3-benzoxazol-2-yl)ethanone is COc1ccc2oc(C(=O)CBr)nc2c1.
What is the InChIKey of 2-bromo-1-(5-methoxy-1,3-benzoxazol-2-yl)ethanone?
The InChIKey is CJFNGSZFTIHPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO3/c1-14-6-2-3-9-7(4-6)12-10(15-9)8(13)5-11/h2-4H,5H2,1H3.
What are the key properties of 2-bromo-1-(5-methoxy-1,3-benzoxazol-2-yl)ethanone?
2-bromo-1-(5-methoxy-1,3-benzoxazol-2-yl)ethanone has a molecular weight of 270.08 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(5-methoxy-1,3-benzoxazol-2-yl)ethanone is sourced from PubChem (CID 131374321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).