3-bromo-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylbenzoic acid

C14H12BrNO3 — CID 168501140

IUPAC3-bromo-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylbenzoic acid
SMILESC#CC1CC(=O)N(c2c(Br)cc(C)cc2C(=O)O)C1
InChIInChI=1S/C14H12BrNO3/c1-3-9-6-12(17)16(7-9)13-10(14(18)19)4-8(2)5-11(13)15/h1,4-5,9H,6-7H2,2H3,(H,18,19)
InChIKeyQQSUPRQMMQCZFZ-UHFFFAOYSA-N
MW322.16 g/mol
LogP2.44
Rot. Bonds2

About 3-bromo-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylbenzoic acid

3-bromo-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylbenzoic acid (PubChem CID 168501140) has the molecular formula C14H12BrNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is 3-bromo-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylbenzoic acid
PubChem CID168501140
Molecular FormulaC14H12BrNO3
Molecular Weight322.16 g/mol
Exact Mass321.00
IUPAC Name3-bromo-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylbenzoic acid
SMILESC#CC1CC(=O)N(c2c(Br)cc(C)cc2C(=O)O)C1
InChIInChI=1S/C14H12BrNO3/c1-3-9-6-12(17)16(7-9)13-10(14(18)19)4-8(2)5-11(13)15/h1,4-5,9H,6-7H2,2H3,(H,18,19)
InChIKeyQQSUPRQMMQCZFZ-UHFFFAOYSA-N
XLogP2.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 52.44
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

1-(2-carboxy-4,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691050
5-bromo-2-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid
CID 168501919
1-(2-bromo-6-methyl-4-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168501330
2-bromo-6-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168502797
1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501354
1-(3-chloro-5-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501294
4-ethynyl-1-(5-methylpyrimidin-2-yl)pyrrolidin-2-one
CID 168501389
4-ethynyl-1-(2-hydroxy-6-methylphenyl)pyrrolidin-2-one
CID 168501377
1-(4-bromo-2-fluoro-5-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501058
4-ethynyl-1-(4-methylphenyl)pyrrolidin-2-one
CID 168501132
methyl 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylthiophene-3-carboxylate
CID 168501277
2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3,5-dimethylbenzoic acid
CID 168714376

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylbenzoic acid?
The IUPAC name of 3-bromo-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylbenzoic acid (CID 168501140) is 3-bromo-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylbenzoic acid.
What is the SMILES notation for 3-bromo-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylbenzoic acid?
The canonical SMILES for 3-bromo-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylbenzoic acid is C#CC1CC(=O)N(c2c(Br)cc(C)cc2C(=O)O)C1.
What is the InChIKey of 3-bromo-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylbenzoic acid?
The InChIKey is QQSUPRQMMQCZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3/c1-3-9-6-12(17)16(7-9)13-10(14(18)19)4-8(2)5-11(13)15/h1,4-5,9H,6-7H2,2H3,(H,18,19).
What are the key properties of 3-bromo-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylbenzoic acid?
3-bromo-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylbenzoic acid has a molecular weight of 322.16 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylbenzoic acid is sourced from PubChem (CID 168501140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).