2-(6-bromo-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoic acid

C11H9BrFNO4 — CID 144642427

IUPAC2-(6-bromo-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
SMILESCC(C(=O)O)N1C(=O)COc2cc(F)c(Br)cc21
InChIInChI=1S/C11H9BrFNO4/c1-5(11(16)17)14-8-2-6(12)7(13)3-9(8)18-4-10(14)15/h2-3,5H,4H2,1H3,(H,16,17)
InChIKeyYBTRAIRWEGBBGJ-UHFFFAOYSA-N
MW318.10 g/mol
LogP1.79
Rot. Bonds2

About 2-(6-bromo-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoic acid

2-(6-bromo-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoic acid (PubChem CID 144642427) has the molecular formula C11H9BrFNO4 and a molecular weight of 318.10 g/mol. Its IUPAC name is 2-(6-bromo-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(6-bromo-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
PubChem CID144642427
Molecular FormulaC11H9BrFNO4
Molecular Weight318.10 g/mol
Exact Mass316.97
IUPAC Name2-(6-bromo-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
SMILESCC(C(=O)O)N1C(=O)COc2cc(F)c(Br)cc21
InChIInChI=1S/C11H9BrFNO4/c1-5(11(16)17)14-8-2-6(12)7(13)3-9(8)18-4-10(14)15/h2-3,5H,4H2,1H3,(H,16,17)
InChIKeyYBTRAIRWEGBBGJ-UHFFFAOYSA-N
XLogP1.79
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.10
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
The IUPAC name of 2-(6-bromo-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoic acid (CID 144642427) is 2-(6-bromo-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoic acid.
What is the SMILES notation for 2-(6-bromo-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
The canonical SMILES for 2-(6-bromo-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoic acid is CC(C(=O)O)N1C(=O)COc2cc(F)c(Br)cc21.
What is the InChIKey of 2-(6-bromo-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
The InChIKey is YBTRAIRWEGBBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFNO4/c1-5(11(16)17)14-8-2-6(12)7(13)3-9(8)18-4-10(14)15/h2-3,5H,4H2,1H3,(H,16,17).
What are the key properties of 2-(6-bromo-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
2-(6-bromo-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoic acid has a molecular weight of 318.10 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoic acid is sourced from PubChem (CID 144642427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).