2-chloro-5-[2-(pyrrolidine-3-carbonyl)phenyl]pyridine-3-carboxylic acid

C17H15ClN2O3 — CID 121230032

IUPAC2-chloro-5-[2-(pyrrolidine-3-carbonyl)phenyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccccc2C(=O)C2CCNC2)cnc1Cl
InChIInChI=1S/C17H15ClN2O3/c18-16-14(17(22)23)7-11(9-20-16)12-3-1-2-4-13(12)15(21)10-5-6-19-8-10/h1-4,7,9-10,19H,5-6,8H2,(H,22,23)
InChIKeyVXQQWHLJPKNOTM-UHFFFAOYSA-N
MW330.77 g/mol
LogP2.89
Rot. Bonds4

About 2-chloro-5-[2-(pyrrolidine-3-carbonyl)phenyl]pyridine-3-carboxylic acid

2-chloro-5-[2-(pyrrolidine-3-carbonyl)phenyl]pyridine-3-carboxylic acid (PubChem CID 121230032) has the molecular formula C17H15ClN2O3 and a molecular weight of 330.77 g/mol. Its IUPAC name is 2-chloro-5-[2-(pyrrolidine-3-carbonyl)phenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-5-[2-(pyrrolidine-3-carbonyl)phenyl]pyridine-3-carboxylic acid
PubChem CID121230032
Molecular FormulaC17H15ClN2O3
Molecular Weight330.77 g/mol
Exact Mass330.08
IUPAC Name2-chloro-5-[2-(pyrrolidine-3-carbonyl)phenyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccccc2C(=O)C2CCNC2)cnc1Cl
InChIInChI=1S/C17H15ClN2O3/c18-16-14(17(22)23)7-11(9-20-16)12-3-1-2-4-13(12)15(21)10-5-6-19-8-10/h1-4,7,9-10,19H,5-6,8H2,(H,22,23)
InChIKeyVXQQWHLJPKNOTM-UHFFFAOYSA-N
XLogP2.89
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-(3-chloro-4-hydroxyphenyl)phenyl]-pyrrolidin-3-ylmethanone
CID 121230040
2-chloro-5-(2-hydroxyphenyl)pyridine-3-carboxylic acid
CID 53222558
2-methoxy-4-[2-(pyrrolidine-3-carbonyl)phenyl]benzoic acid
CID 121230068
5-methoxy-2-[2-(pyrrolidine-3-carbonyl)phenyl]benzoic acid
CID 121230012
(2-hydroxyphenyl)-pyrrolidin-3-ylmethanone
CID 90905389
(2,5-dichlorophenyl)-pyrrolidin-3-ylmethanone
CID 116568315
2-[2-(pyrrolidine-3-carbonyl)phenyl]-1H-pyridin-4-one
CID 121229997
piperidin-4-yl-[2-(1H-pyrrol-3-yl)phenyl]methanone;dihydrochloride
CID 174251698
phenyl-[(3R)-pyrrolidin-3-yl]methanone
CID 86327261
(5-chloro-2-fluorophenyl)-pyrrolidin-3-ylmethanone
CID 116916892
pyrrolidin-3-yl-[2-(trifluoromethyl)phenyl]methanone
CID 116568380
pyrrolidin-3-yl(quinolin-3-yl)methanone
CID 116568242

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-(pyrrolidine-3-carbonyl)phenyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-chloro-5-[2-(pyrrolidine-3-carbonyl)phenyl]pyridine-3-carboxylic acid (CID 121230032) is 2-chloro-5-[2-(pyrrolidine-3-carbonyl)phenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-chloro-5-[2-(pyrrolidine-3-carbonyl)phenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-chloro-5-[2-(pyrrolidine-3-carbonyl)phenyl]pyridine-3-carboxylic acid is O=C(O)c1cc(-c2ccccc2C(=O)C2CCNC2)cnc1Cl.
What is the InChIKey of 2-chloro-5-[2-(pyrrolidine-3-carbonyl)phenyl]pyridine-3-carboxylic acid?
The InChIKey is VXQQWHLJPKNOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3/c18-16-14(17(22)23)7-11(9-20-16)12-3-1-2-4-13(12)15(21)10-5-6-19-8-10/h1-4,7,9-10,19H,5-6,8H2,(H,22,23).
What are the key properties of 2-chloro-5-[2-(pyrrolidine-3-carbonyl)phenyl]pyridine-3-carboxylic acid?
2-chloro-5-[2-(pyrrolidine-3-carbonyl)phenyl]pyridine-3-carboxylic acid has a molecular weight of 330.77 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-(pyrrolidine-3-carbonyl)phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 121230032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).