2-chloro-4-(2-pyrrolidin-1-ylethoxy)benzoic acid

C13H16ClNO3 — CID 55153194

IUPAC2-chloro-4-(2-pyrrolidin-1-ylethoxy)benzoic acid
SMILESO=C(O)c1ccc(OCCN2CCCC2)cc1Cl
InChIInChI=1S/C13H16ClNO3/c14-12-9-10(3-4-11(12)13(16)17)18-8-7-15-5-1-2-6-15/h3-4,9H,1-2,5-8H2,(H,16,17)
InChIKeyXSHLHGFSFBQXLC-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.51
Rot. Bonds5

About 2-chloro-4-(2-pyrrolidin-1-ylethoxy)benzoic acid

2-chloro-4-(2-pyrrolidin-1-ylethoxy)benzoic acid (PubChem CID 55153194) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-chloro-4-(2-pyrrolidin-1-ylethoxy)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(2-pyrrolidin-1-ylethoxy)benzoic acid
PubChem CID55153194
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name2-chloro-4-(2-pyrrolidin-1-ylethoxy)benzoic acid
SMILESO=C(O)c1ccc(OCCN2CCCC2)cc1Cl
InChIInChI=1S/C13H16ClNO3/c14-12-9-10(3-4-11(12)13(16)17)18-8-7-15-5-1-2-6-15/h3-4,9H,1-2,5-8H2,(H,16,17)
InChIKeyXSHLHGFSFBQXLC-UHFFFAOYSA-N
XLogP2.51
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-chloro-4-(2-pyrrolidin-1-ylethoxy)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-pyrrolidin-1-ylethoxy)benzoic acid?
The IUPAC name of 2-chloro-4-(2-pyrrolidin-1-ylethoxy)benzoic acid (CID 55153194) is 2-chloro-4-(2-pyrrolidin-1-ylethoxy)benzoic acid.
What is the SMILES notation for 2-chloro-4-(2-pyrrolidin-1-ylethoxy)benzoic acid?
The canonical SMILES for 2-chloro-4-(2-pyrrolidin-1-ylethoxy)benzoic acid is O=C(O)c1ccc(OCCN2CCCC2)cc1Cl.
What is the InChIKey of 2-chloro-4-(2-pyrrolidin-1-ylethoxy)benzoic acid?
The InChIKey is XSHLHGFSFBQXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c14-12-9-10(3-4-11(12)13(16)17)18-8-7-15-5-1-2-6-15/h3-4,9H,1-2,5-8H2,(H,16,17).
What are the key properties of 2-chloro-4-(2-pyrrolidin-1-ylethoxy)benzoic acid?
2-chloro-4-(2-pyrrolidin-1-ylethoxy)benzoic acid has a molecular weight of 269.73 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-pyrrolidin-1-ylethoxy)benzoic acid is sourced from PubChem (CID 55153194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).