2-bromo-6-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid

C13H10BrNO3 — CID 168502797

IUPAC2-bromo-6-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid
SMILESC#CC1CC(=O)N(c2cccc(Br)c2C(=O)O)C1
InChIInChI=1S/C13H10BrNO3/c1-2-8-6-11(16)15(7-8)10-5-3-4-9(14)12(10)13(17)18/h1,3-5,8H,6-7H2,(H,17,18)
InChIKeyOUOSPESDVNWCSW-UHFFFAOYSA-N
MW308.13 g/mol
LogP2.13
Rot. Bonds2

About 2-bromo-6-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid

2-bromo-6-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid (PubChem CID 168502797) has the molecular formula C13H10BrNO3 and a molecular weight of 308.13 g/mol. Its IUPAC name is 2-bromo-6-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-bromo-6-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid
PubChem CID168502797
Molecular FormulaC13H10BrNO3
Molecular Weight308.13 g/mol
Exact Mass306.98
IUPAC Name2-bromo-6-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid
SMILESC#CC1CC(=O)N(c2cccc(Br)c2C(=O)O)C1
InChIInChI=1S/C13H10BrNO3/c1-2-8-6-11(16)15(7-8)10-5-3-4-9(14)12(10)13(17)18/h1,3-5,8H,6-7H2,(H,17,18)
InChIKeyOUOSPESDVNWCSW-UHFFFAOYSA-N
XLogP2.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.13
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoic acid
CID 168703891
2-bromo-6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168506117
3-(4-ethynyl-2-oxopyrrolidin-1-yl)-2,6-difluorobenzoic acid
CID 168501979
4-ethynyl-1-(2-piperidin-1-ylphenyl)pyrrolidin-2-one
CID 168502435
1-(2,5-dibromophenyl)-4-ethynylpyrrolidin-2-one
CID 168502076
4-amino-3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168502360
4-ethynyl-1-(7-hydroxynaphthalen-1-yl)pyrrolidin-2-one
CID 168502610
4-ethynyl-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one
CID 168501375
4-ethynyl-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one
CID 168502589
3-bromo-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylbenzoic acid
CID 168501140
1-(2-dimethylphosphorylphenyl)-4-ethynylpyrrolidin-2-one
CID 168500963
2-[3-(4-ethynyl-2-oxopyrrolidin-1-yl)phenyl]acetic acid
CID 168502817

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid?
The IUPAC name of 2-bromo-6-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid (CID 168502797) is 2-bromo-6-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 2-bromo-6-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 2-bromo-6-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid is C#CC1CC(=O)N(c2cccc(Br)c2C(=O)O)C1.
What is the InChIKey of 2-bromo-6-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid?
The InChIKey is OUOSPESDVNWCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO3/c1-2-8-6-11(16)15(7-8)10-5-3-4-9(14)12(10)13(17)18/h1,3-5,8H,6-7H2,(H,17,18).
What are the key properties of 2-bromo-6-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid?
2-bromo-6-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid has a molecular weight of 308.13 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 168502797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).