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

C11H10ClNO3 — CID 4962848

IUPAC4-chloro-3-(2-oxopyrrolidin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(Cl)c(N2CCCC2=O)c1
InChIInChI=1S/C11H10ClNO3/c12-8-4-3-7(11(15)16)6-9(8)13-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,15,16)
InChIKeyTUWHJTBVTPKIKT-UHFFFAOYSA-N
MW239.66 g/mol
LogP2.16
Rot. Bonds2

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

4-chloro-3-(2-oxopyrrolidin-1-yl)benzoic acid (PubChem CID 4962848) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name4-chloro-3-(2-oxopyrrolidin-1-yl)benzoic acid
PubChem CID4962848
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Name4-chloro-3-(2-oxopyrrolidin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(Cl)c(N2CCCC2=O)c1
InChIInChI=1S/C11H10ClNO3/c12-8-4-3-7(11(15)16)6-9(8)13-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,15,16)
InChIKeyTUWHJTBVTPKIKT-UHFFFAOYSA-N
XLogP2.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoic acid?
The IUPAC name of 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoic acid (CID 4962848) is 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoic acid is O=C(O)c1ccc(Cl)c(N2CCCC2=O)c1.
What is the InChIKey of 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoic acid?
The InChIKey is TUWHJTBVTPKIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c12-8-4-3-7(11(15)16)6-9(8)13-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,15,16).
What are the key properties of 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoic acid?
4-chloro-3-(2-oxopyrrolidin-1-yl)benzoic acid has a molecular weight of 239.66 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 4962848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).