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

C11H9Cl2NO3 — CID 168688895

IUPAC3-chloro-2-(4-chloro-2-oxopyrrolidin-1-yl)benzoic acid
SMILESO=C(O)c1cccc(Cl)c1N1CC(Cl)CC1=O
InChIInChI=1S/C11H9Cl2NO3/c12-6-4-9(15)14(5-6)10-7(11(16)17)2-1-3-8(10)13/h1-3,6H,4-5H2,(H,16,17)
InChIKeyOMCRSSQCGXZDRV-UHFFFAOYSA-N
MW274.10 g/mol
LogP2.38
Rot. Bonds2

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

3-chloro-2-(4-chloro-2-oxopyrrolidin-1-yl)benzoic acid (PubChem CID 168688895) has the molecular formula C11H9Cl2NO3 and a molecular weight of 274.10 g/mol. Its IUPAC name is 3-chloro-2-(4-chloro-2-oxopyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-chloro-2-(4-chloro-2-oxopyrrolidin-1-yl)benzoic acid
PubChem CID168688895
Molecular FormulaC11H9Cl2NO3
Molecular Weight274.10 g/mol
Exact Mass273.00
IUPAC Name3-chloro-2-(4-chloro-2-oxopyrrolidin-1-yl)benzoic acid
SMILESO=C(O)c1cccc(Cl)c1N1CC(Cl)CC1=O
InChIInChI=1S/C11H9Cl2NO3/c12-6-4-9(15)14(5-6)10-7(11(16)17)2-1-3-8(10)13/h1-3,6H,4-5H2,(H,16,17)
InChIKeyOMCRSSQCGXZDRV-UHFFFAOYSA-N
XLogP2.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.10
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168685566
4-chloro-1-[2-chloro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168688878
2-(4-amino-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 168700387
methyl 1-(2-chloro-6-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693366
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
3-hydroxy-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
CID 168709745
methyl 3-chloro-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670076
methyl 3-chloro-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate
CID 168684395
3-bromo-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoic acid
CID 168703162
2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-iodobenzoic acid
CID 168697535

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(4-chloro-2-oxopyrrolidin-1-yl)benzoic acid?
The IUPAC name of 3-chloro-2-(4-chloro-2-oxopyrrolidin-1-yl)benzoic acid (CID 168688895) is 3-chloro-2-(4-chloro-2-oxopyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 3-chloro-2-(4-chloro-2-oxopyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 3-chloro-2-(4-chloro-2-oxopyrrolidin-1-yl)benzoic acid is O=C(O)c1cccc(Cl)c1N1CC(Cl)CC1=O.
What is the InChIKey of 3-chloro-2-(4-chloro-2-oxopyrrolidin-1-yl)benzoic acid?
The InChIKey is OMCRSSQCGXZDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2NO3/c12-6-4-9(15)14(5-6)10-7(11(16)17)2-1-3-8(10)13/h1-3,6H,4-5H2,(H,16,17).
What are the key properties of 3-chloro-2-(4-chloro-2-oxopyrrolidin-1-yl)benzoic acid?
3-chloro-2-(4-chloro-2-oxopyrrolidin-1-yl)benzoic acid has a molecular weight of 274.10 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(4-chloro-2-oxopyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 168688895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).