2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]pyridine-4-carboxylic acid

C11H14ClN3O2 — CID 54949787

IUPAC2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]pyridine-4-carboxylic acid
SMILESCN1CCC(Nc2cc(C(=O)O)cc(Cl)n2)C1
InChIInChI=1S/C11H14ClN3O2/c1-15-3-2-8(6-15)13-10-5-7(11(16)17)4-9(12)14-10/h4-5,8H,2-3,6H2,1H3,(H,13,14)(H,16,17)
InChIKeyZEELMZCHUZQJFY-UHFFFAOYSA-N
MW255.70 g/mol
LogP1.55
Rot. Bonds3

About 2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]pyridine-4-carboxylic acid

2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]pyridine-4-carboxylic acid (PubChem CID 54949787) has the molecular formula C11H14ClN3O2 and a molecular weight of 255.70 g/mol. Its IUPAC name is 2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]pyridine-4-carboxylic acid
PubChem CID54949787
Molecular FormulaC11H14ClN3O2
Molecular Weight255.70 g/mol
Exact Mass255.08
IUPAC Name2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]pyridine-4-carboxylic acid
SMILESCN1CCC(Nc2cc(C(=O)O)cc(Cl)n2)C1
InChIInChI=1S/C11H14ClN3O2/c1-15-3-2-8(6-15)13-10-5-7(11(16)17)4-9(12)14-10/h4-5,8H,2-3,6H2,1H3,(H,13,14)(H,16,17)
InChIKeyZEELMZCHUZQJFY-UHFFFAOYSA-N
XLogP1.55
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 51.55
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]pyridine-4-carboxylic acid?
The IUPAC name of 2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]pyridine-4-carboxylic acid (CID 54949787) is 2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]pyridine-4-carboxylic acid?
The canonical SMILES for 2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]pyridine-4-carboxylic acid is CN1CCC(Nc2cc(C(=O)O)cc(Cl)n2)C1.
What is the InChIKey of 2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]pyridine-4-carboxylic acid?
The InChIKey is ZEELMZCHUZQJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2/c1-15-3-2-8(6-15)13-10-5-7(11(16)17)4-9(12)14-10/h4-5,8H,2-3,6H2,1H3,(H,13,14)(H,16,17).
What are the key properties of 2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]pyridine-4-carboxylic acid?
2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]pyridine-4-carboxylic acid has a molecular weight of 255.70 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 54949787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).