3-chloro-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoic acid

C13H12ClNO3 — CID 168685566

IUPAC3-chloro-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoic acid
SMILESC=CC1CC(=O)N(c2c(Cl)cccc2C(=O)O)C1
InChIInChI=1S/C13H12ClNO3/c1-2-8-6-11(16)15(7-8)12-9(13(17)18)4-3-5-10(12)14/h2-5,8H,1,6-7H2,(H,17,18)
InChIKeyGHYJFXSVJPMIHQ-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.58
Rot. Bonds3

About 3-chloro-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoic acid

3-chloro-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoic acid (PubChem CID 168685566) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is 3-chloro-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-chloro-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoic acid
PubChem CID168685566
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Name3-chloro-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoic acid
SMILESC=CC1CC(=O)N(c2c(Cl)cccc2C(=O)O)C1
InChIInChI=1S/C13H12ClNO3/c1-2-8-6-11(16)15(7-8)12-9(13(17)18)4-3-5-10(12)14/h2-5,8H,1,6-7H2,(H,17,18)
InChIKeyGHYJFXSVJPMIHQ-UHFFFAOYSA-N
XLogP2.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-chloro-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate
CID 168684395
3-chloro-2-(4-chloro-2-oxopyrrolidin-1-yl)benzoic acid
CID 168688895
1-(2-amino-6-chlorophenyl)-4-ethenylpyrrolidin-2-one
CID 168686471
4-ethenyl-1-(2,4,6-trichlorophenyl)pyrrolidin-2-one
CID 168685589
2-(4-ethenyl-2-oxopyrrolidin-1-yl)-N,3-dimethylbenzamide
CID 168684989
2-(4-ethenyl-2-oxopyrrolidin-1-yl)-6-methylbenzoic acid
CID 168685006
2-(4-amino-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 168700387
1-(2-chloro-6-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691617
1-(2-carboxy-6-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691543
3-hydroxy-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoic acid
CID 168703238
5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 168686322
1-(3,5-dichloro-4-hydroxyphenyl)-4-ethenylpyrrolidin-2-one
CID 168685956

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoic acid?
The IUPAC name of 3-chloro-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoic acid (CID 168685566) is 3-chloro-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 3-chloro-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 3-chloro-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoic acid is C=CC1CC(=O)N(c2c(Cl)cccc2C(=O)O)C1.
What is the InChIKey of 3-chloro-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoic acid?
The InChIKey is GHYJFXSVJPMIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3/c1-2-8-6-11(16)15(7-8)12-9(13(17)18)4-3-5-10(12)14/h2-5,8H,1,6-7H2,(H,17,18).
What are the key properties of 3-chloro-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoic acid?
3-chloro-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoic acid has a molecular weight of 265.70 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 168685566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).