5-bromo-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzoic acid

C11H9BrFNO3 — CID 91589130

IUPAC5-bromo-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzoic acid
SMILESO=C(O)c1cc(Br)cc(N2CCCC2=O)c1F
InChIInChI=1S/C11H9BrFNO3/c12-6-4-7(11(16)17)10(13)8(5-6)14-3-1-2-9(14)15/h4-5H,1-3H2,(H,16,17)
InChIKeyFUQCECURGDFTIZ-UHFFFAOYSA-N
MW302.10 g/mol
LogP2.41
Rot. Bonds2

About 5-bromo-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzoic acid

5-bromo-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzoic acid (PubChem CID 91589130) has the molecular formula C11H9BrFNO3 and a molecular weight of 302.10 g/mol. Its IUPAC name is 5-bromo-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzoic acid
PubChem CID91589130
Molecular FormulaC11H9BrFNO3
Molecular Weight302.10 g/mol
Exact Mass300.97
IUPAC Name5-bromo-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzoic acid
SMILESO=C(O)c1cc(Br)cc(N2CCCC2=O)c1F
InChIInChI=1S/C11H9BrFNO3/c12-6-4-7(11(16)17)10(13)8(5-6)14-3-1-2-9(14)15/h4-5H,1-3H2,(H,16,17)
InChIKeyFUQCECURGDFTIZ-UHFFFAOYSA-N
XLogP2.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.10
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzoic acid?
The IUPAC name of 5-bromo-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzoic acid (CID 91589130) is 5-bromo-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 5-bromo-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 5-bromo-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzoic acid is O=C(O)c1cc(Br)cc(N2CCCC2=O)c1F.
What is the InChIKey of 5-bromo-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzoic acid?
The InChIKey is FUQCECURGDFTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFNO3/c12-6-4-7(11(16)17)10(13)8(5-6)14-3-1-2-9(14)15/h4-5H,1-3H2,(H,16,17).
What are the key properties of 5-bromo-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzoic acid?
5-bromo-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzoic acid has a molecular weight of 302.10 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 91589130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).