4-chloro-3-pyrrolidin-1-ylbenzoic acid

C11H12ClNO2 — CID 7148434

IUPAC4-chloro-3-pyrrolidin-1-ylbenzoic acid
SMILESO=C(O)c1ccc(Cl)c(N2CCCC2)c1
InChIInChI=1S/C11H12ClNO2/c12-9-4-3-8(11(14)15)7-10(9)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,14,15)
InChIKeyMJZZIRLKGSRLKN-UHFFFAOYSA-N
MW225.68 g/mol
LogP2.64
Rot. Bonds2

About 4-chloro-3-pyrrolidin-1-ylbenzoic acid

4-chloro-3-pyrrolidin-1-ylbenzoic acid (PubChem CID 7148434) has the molecular formula C11H12ClNO2 and a molecular weight of 225.68 g/mol. Its IUPAC name is 4-chloro-3-pyrrolidin-1-ylbenzoic acid.

Molecular Properties

Compound Name4-chloro-3-pyrrolidin-1-ylbenzoic acid
PubChem CID7148434
Molecular FormulaC11H12ClNO2
Molecular Weight225.68 g/mol
Exact Mass225.06
IUPAC Name4-chloro-3-pyrrolidin-1-ylbenzoic acid
SMILESO=C(O)c1ccc(Cl)c(N2CCCC2)c1
InChIInChI=1S/C11H12ClNO2/c12-9-4-3-8(11(14)15)7-10(9)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,14,15)
InChIKeyMJZZIRLKGSRLKN-UHFFFAOYSA-N
XLogP2.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-pyrrolidin-1-ylbenzoic acid?
The IUPAC name of 4-chloro-3-pyrrolidin-1-ylbenzoic acid (CID 7148434) is 4-chloro-3-pyrrolidin-1-ylbenzoic acid.
What is the SMILES notation for 4-chloro-3-pyrrolidin-1-ylbenzoic acid?
The canonical SMILES for 4-chloro-3-pyrrolidin-1-ylbenzoic acid is O=C(O)c1ccc(Cl)c(N2CCCC2)c1.
What is the InChIKey of 4-chloro-3-pyrrolidin-1-ylbenzoic acid?
The InChIKey is MJZZIRLKGSRLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c12-9-4-3-8(11(14)15)7-10(9)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,14,15).
What are the key properties of 4-chloro-3-pyrrolidin-1-ylbenzoic acid?
4-chloro-3-pyrrolidin-1-ylbenzoic acid has a molecular weight of 225.68 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-pyrrolidin-1-ylbenzoic acid is sourced from PubChem (CID 7148434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).