5-chloro-2-(pyrrolidin-1-ylmethyl)benzoic acid

C12H14ClNO2 — CID 117220861

IUPAC5-chloro-2-(pyrrolidin-1-ylmethyl)benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1CN1CCCC1
InChIInChI=1S/C12H14ClNO2/c13-10-4-3-9(11(7-10)12(15)16)8-14-5-1-2-6-14/h3-4,7H,1-2,5-6,8H2,(H,15,16)
InChIKeyFKRLRPITJILRIX-UHFFFAOYSA-N
MW239.70 g/mol
LogP2.63
Rot. Bonds3

About 5-chloro-2-(pyrrolidin-1-ylmethyl)benzoic acid

5-chloro-2-(pyrrolidin-1-ylmethyl)benzoic acid (PubChem CID 117220861) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 5-chloro-2-(pyrrolidin-1-ylmethyl)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(pyrrolidin-1-ylmethyl)benzoic acid
PubChem CID117220861
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name5-chloro-2-(pyrrolidin-1-ylmethyl)benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1CN1CCCC1
InChIInChI=1S/C12H14ClNO2/c13-10-4-3-9(11(7-10)12(15)16)8-14-5-1-2-6-14/h3-4,7H,1-2,5-6,8H2,(H,15,16)
InChIKeyFKRLRPITJILRIX-UHFFFAOYSA-N
XLogP2.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-chloro-2-(pyrrolidin-1-ylmethyl)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

Related Compounds

5-chloro-2-(piperidin-1-ylmethyl)benzoic acid
CID 117220873
5-chloro-2-(piperazin-1-ylmethyl)benzoic acid
CID 117220906
5-methyl-2-(pyrrolidin-1-ylmethyl)benzoic acid
CID 117220857
1-[(2,4-dichlorophenyl)methyl]azetidine
CID 127007358
(3R)-1-[(4-chloro-2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 24904832
4-chloro-2-(piperidin-1-ylmethyl)phenol;2,2,2-trifluoroacetic acid
CID 46840090
[2-(azetidin-1-ylmethyl)phenyl]-(2,4-dichlorophenyl)methanone
CID 24725330
4-chloro-2-(piperidin-1-ylmethyl)phenol;hydrochloride
CID 15576412
1-(2,5-dichlorophenyl)-2-pyrrolidin-1-ylethanone
CID 43227584
2-(azepan-1-yl)-1-(2,5-dichlorophenyl)ethanone
CID 43227244
2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoacetic acid
CID 117422866
5-chloro-2-(3-oxopropyl)benzoic acid
CID 19737241

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(pyrrolidin-1-ylmethyl)benzoic acid?
The IUPAC name of 5-chloro-2-(pyrrolidin-1-ylmethyl)benzoic acid (CID 117220861) is 5-chloro-2-(pyrrolidin-1-ylmethyl)benzoic acid.
What is the SMILES notation for 5-chloro-2-(pyrrolidin-1-ylmethyl)benzoic acid?
The canonical SMILES for 5-chloro-2-(pyrrolidin-1-ylmethyl)benzoic acid is O=C(O)c1cc(Cl)ccc1CN1CCCC1.
What is the InChIKey of 5-chloro-2-(pyrrolidin-1-ylmethyl)benzoic acid?
The InChIKey is FKRLRPITJILRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c13-10-4-3-9(11(7-10)12(15)16)8-14-5-1-2-6-14/h3-4,7H,1-2,5-6,8H2,(H,15,16).
What are the key properties of 5-chloro-2-(pyrrolidin-1-ylmethyl)benzoic acid?
5-chloro-2-(pyrrolidin-1-ylmethyl)benzoic acid has a molecular weight of 239.70 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(pyrrolidin-1-ylmethyl)benzoic acid is sourced from PubChem (CID 117220861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).