1-(5-bromo-1,3-benzoxazol-6-yl)propan-2-one

C10H8BrNO2 — CID 83900778

IUPAC1-(5-bromo-1,3-benzoxazol-6-yl)propan-2-one
SMILESCC(=O)Cc1cc2ocnc2cc1Br
InChIInChI=1S/C10H8BrNO2/c1-6(13)2-7-3-10-9(4-8(7)11)12-5-14-10/h3-5H,2H2,1H3
InChIKeyHTIHRPOFMMGYJV-UHFFFAOYSA-N
MW254.08 g/mol
LogP2.72
Rot. Bonds2

About 1-(5-bromo-1,3-benzoxazol-6-yl)propan-2-one

1-(5-bromo-1,3-benzoxazol-6-yl)propan-2-one (PubChem CID 83900778) has the molecular formula C10H8BrNO2 and a molecular weight of 254.08 g/mol. Its IUPAC name is 1-(5-bromo-1,3-benzoxazol-6-yl)propan-2-one.

Molecular Properties

Compound Name1-(5-bromo-1,3-benzoxazol-6-yl)propan-2-one
PubChem CID83900778
Molecular FormulaC10H8BrNO2
Molecular Weight254.08 g/mol
Exact Mass252.97
IUPAC Name1-(5-bromo-1,3-benzoxazol-6-yl)propan-2-one
SMILESCC(=O)Cc1cc2ocnc2cc1Br
InChIInChI=1S/C10H8BrNO2/c1-6(13)2-7-3-10-9(4-8(7)11)12-5-14-10/h3-5H,2H2,1H3
InChIKeyHTIHRPOFMMGYJV-UHFFFAOYSA-N
XLogP2.72
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.08
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1,3-benzoxazol-6-yl)propan-2-one?
The IUPAC name of 1-(5-bromo-1,3-benzoxazol-6-yl)propan-2-one (CID 83900778) is 1-(5-bromo-1,3-benzoxazol-6-yl)propan-2-one.
What is the SMILES notation for 1-(5-bromo-1,3-benzoxazol-6-yl)propan-2-one?
The canonical SMILES for 1-(5-bromo-1,3-benzoxazol-6-yl)propan-2-one is CC(=O)Cc1cc2ocnc2cc1Br.
What is the InChIKey of 1-(5-bromo-1,3-benzoxazol-6-yl)propan-2-one?
The InChIKey is HTIHRPOFMMGYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO2/c1-6(13)2-7-3-10-9(4-8(7)11)12-5-14-10/h3-5H,2H2,1H3.
What are the key properties of 1-(5-bromo-1,3-benzoxazol-6-yl)propan-2-one?
1-(5-bromo-1,3-benzoxazol-6-yl)propan-2-one has a molecular weight of 254.08 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1,3-benzoxazol-6-yl)propan-2-one is sourced from PubChem (CID 83900778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).