3-(5,7-difluoro-2-oxoquinolin-1-yl)propanoic acid

C12H9F2NO3 — CID 68555141

IUPAC3-(5,7-difluoro-2-oxoquinolin-1-yl)propanoic acid
SMILESO=C(O)CCn1c(=O)ccc2c(F)cc(F)cc21
InChIInChI=1S/C12H9F2NO3/c13-7-5-9(14)8-1-2-11(16)15(10(8)6-7)4-3-12(17)18/h1-2,5-6H,3-4H2,(H,17,18)
InChIKeyHDVIEMUOYUVULW-UHFFFAOYSA-N
MW253.20 g/mol
LogP1.75
Rot. Bonds3

About 3-(5,7-difluoro-2-oxoquinolin-1-yl)propanoic acid

3-(5,7-difluoro-2-oxoquinolin-1-yl)propanoic acid (PubChem CID 68555141) has the molecular formula C12H9F2NO3 and a molecular weight of 253.20 g/mol. Its IUPAC name is 3-(5,7-difluoro-2-oxoquinolin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(5,7-difluoro-2-oxoquinolin-1-yl)propanoic acid
PubChem CID68555141
Molecular FormulaC12H9F2NO3
Molecular Weight253.20 g/mol
Exact Mass253.06
IUPAC Name3-(5,7-difluoro-2-oxoquinolin-1-yl)propanoic acid
SMILESO=C(O)CCn1c(=O)ccc2c(F)cc(F)cc21
InChIInChI=1S/C12H9F2NO3/c13-7-5-9(14)8-1-2-11(16)15(10(8)6-7)4-3-12(17)18/h1-2,5-6H,3-4H2,(H,17,18)
InChIKeyHDVIEMUOYUVULW-UHFFFAOYSA-N
XLogP1.75
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.20
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5,7-difluoro-2-oxoquinolin-1-yl)propanoic acid?
The IUPAC name of 3-(5,7-difluoro-2-oxoquinolin-1-yl)propanoic acid (CID 68555141) is 3-(5,7-difluoro-2-oxoquinolin-1-yl)propanoic acid.
What is the SMILES notation for 3-(5,7-difluoro-2-oxoquinolin-1-yl)propanoic acid?
The canonical SMILES for 3-(5,7-difluoro-2-oxoquinolin-1-yl)propanoic acid is O=C(O)CCn1c(=O)ccc2c(F)cc(F)cc21.
What is the InChIKey of 3-(5,7-difluoro-2-oxoquinolin-1-yl)propanoic acid?
The InChIKey is HDVIEMUOYUVULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO3/c13-7-5-9(14)8-1-2-11(16)15(10(8)6-7)4-3-12(17)18/h1-2,5-6H,3-4H2,(H,17,18).
What are the key properties of 3-(5,7-difluoro-2-oxoquinolin-1-yl)propanoic acid?
3-(5,7-difluoro-2-oxoquinolin-1-yl)propanoic acid has a molecular weight of 253.20 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,7-difluoro-2-oxoquinolin-1-yl)propanoic acid is sourced from PubChem (CID 68555141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).