2-chloro-6-(pent-4-ynylamino)pyridine-4-carboxylic acid

C11H11ClN2O2 — CID 106222382

IUPAC2-chloro-6-(pent-4-ynylamino)pyridine-4-carboxylic acid
SMILESC#CCCCNc1cc(C(=O)O)cc(Cl)n1
InChIInChI=1S/C11H11ClN2O2/c1-2-3-4-5-13-10-7-8(11(15)16)6-9(12)14-10/h1,6-7H,3-5H2,(H,13,14)(H,15,16)
InChIKeyHSQUKNJMFJEYSU-UHFFFAOYSA-N
MW238.67 g/mol
LogP2.26
Rot. Bonds5

About 2-chloro-6-(pent-4-ynylamino)pyridine-4-carboxylic acid

2-chloro-6-(pent-4-ynylamino)pyridine-4-carboxylic acid (PubChem CID 106222382) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is 2-chloro-6-(pent-4-ynylamino)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-chloro-6-(pent-4-ynylamino)pyridine-4-carboxylic acid
PubChem CID106222382
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC Name2-chloro-6-(pent-4-ynylamino)pyridine-4-carboxylic acid
SMILESC#CCCCNc1cc(C(=O)O)cc(Cl)n1
InChIInChI=1S/C11H11ClN2O2/c1-2-3-4-5-13-10-7-8(11(15)16)6-9(12)14-10/h1,6-7H,3-5H2,(H,13,14)(H,15,16)
InChIKeyHSQUKNJMFJEYSU-UHFFFAOYSA-N
XLogP2.26
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-(hex-5-ynylamino)pyridine-4-carboxylic acid
CID 106213782
2-[(4-amino-4-oxobutyl)amino]-6-chloropyridine-4-carboxylic acid
CID 60864506
2-chloro-6-[3-(dimethylamino)propylamino]pyridine-4-carboxylic acid
CID 43166600
6-chloro-N-pent-4-ynyl-4-(trifluoromethyl)pyridin-2-amine
CID 106223110
2-[(3-amino-3-oxopropyl)amino]-6-chloropyridine-4-carboxylic acid
CID 43553797
2-chloro-6-(2-sulfamoylethylamino)pyridine-4-carboxylic acid
CID 43552562
2-tert-butyl-6-chloro-N-pent-4-ynylpyrimidin-4-amine
CID 106223105
6-chloro-N-pent-4-ynyl-2-phenylpyrimidin-4-amine
CID 106223074
2-chloro-6-[2-(methanesulfonamido)ethylamino]pyridine-4-carboxylic acid
CID 43546272
6-chloro-N-hex-5-ynylpyrazin-2-amine
CID 103757390
2-chloro-6-(2-methylprop-2-enylamino)pyridine-4-carboxylic acid
CID 114617465
2-(but-3-yn-2-ylamino)-6-chloropyridine-4-carboxylic acid
CID 114417592

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(pent-4-ynylamino)pyridine-4-carboxylic acid?
The IUPAC name of 2-chloro-6-(pent-4-ynylamino)pyridine-4-carboxylic acid (CID 106222382) is 2-chloro-6-(pent-4-ynylamino)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-chloro-6-(pent-4-ynylamino)pyridine-4-carboxylic acid?
The canonical SMILES for 2-chloro-6-(pent-4-ynylamino)pyridine-4-carboxylic acid is C#CCCCNc1cc(C(=O)O)cc(Cl)n1.
What is the InChIKey of 2-chloro-6-(pent-4-ynylamino)pyridine-4-carboxylic acid?
The InChIKey is HSQUKNJMFJEYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2/c1-2-3-4-5-13-10-7-8(11(15)16)6-9(12)14-10/h1,6-7H,3-5H2,(H,13,14)(H,15,16).
What are the key properties of 2-chloro-6-(pent-4-ynylamino)pyridine-4-carboxylic acid?
2-chloro-6-(pent-4-ynylamino)pyridine-4-carboxylic acid has a molecular weight of 238.67 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(pent-4-ynylamino)pyridine-4-carboxylic acid is sourced from PubChem (CID 106222382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).