3-chloro-2-(pent-4-yn-2-ylamino)pyridine-4-carboxylic acid

C11H11ClN2O2 — CID 107063005

IUPAC3-chloro-2-(pent-4-yn-2-ylamino)pyridine-4-carboxylic acid
SMILESC#CCC(C)Nc1nccc(C(=O)O)c1Cl
InChIInChI=1S/C11H11ClN2O2/c1-3-4-7(2)14-10-9(12)8(11(15)16)5-6-13-10/h1,5-7H,4H2,2H3,(H,13,14)(H,15,16)
InChIKeySWVMRYDAIBOZMZ-UHFFFAOYSA-N
MW238.67 g/mol
LogP2.26
Rot. Bonds4

About 3-chloro-2-(pent-4-yn-2-ylamino)pyridine-4-carboxylic acid

3-chloro-2-(pent-4-yn-2-ylamino)pyridine-4-carboxylic acid (PubChem CID 107063005) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is 3-chloro-2-(pent-4-yn-2-ylamino)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-chloro-2-(pent-4-yn-2-ylamino)pyridine-4-carboxylic acid
PubChem CID107063005
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC Name3-chloro-2-(pent-4-yn-2-ylamino)pyridine-4-carboxylic acid
SMILESC#CCC(C)Nc1nccc(C(=O)O)c1Cl
InChIInChI=1S/C11H11ClN2O2/c1-3-4-7(2)14-10-9(12)8(11(15)16)5-6-13-10/h1,5-7H,4H2,2H3,(H,13,14)(H,15,16)
InChIKeySWVMRYDAIBOZMZ-UHFFFAOYSA-N
XLogP2.26
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-(4-methoxybutan-2-ylamino)pyridine-4-carboxylic acid
CID 107062716
3-chloro-2-[1-(dimethylamino)propan-2-ylamino]pyridine-4-carboxylic acid
CID 107062922
3-chloro-2-(4,4,4-trifluorobutan-2-ylamino)pyridine-4-carboxylic acid
CID 114131874
3-chloro-2-(1-thiophen-2-ylpropan-2-ylamino)pyridine-4-carboxylic acid
CID 107062606
3-chloro-2-(3-hydroxybutylamino)pyridine-4-carboxylic acid
CID 107062727
3-chloro-N-pent-4-yn-2-ylpyridin-2-amine
CID 115689385
3-chloro-2-[(4-hydroxy-1-methoxybutan-2-yl)amino]pyridine-4-carboxylic acid
CID 106162707
3-chloro-2-[(5-hydroxy-4-methylpentyl)amino]pyridine-4-carboxylic acid
CID 106162737
3-chloro-2-[1-(2-methylphenyl)ethylamino]pyridine-4-carboxylic acid
CID 107062092
3-chloro-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]pyridine-4-carboxylic acid
CID 107061996
3-chloro-2-[2-(2-hydroxyethyl)pentylamino]pyridine-4-carboxylic acid
CID 114145424
3-fluoro-2-(4-methylsulfanylbutan-2-ylamino)pyridine-4-carboxylic acid
CID 105382664

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(pent-4-yn-2-ylamino)pyridine-4-carboxylic acid?
The IUPAC name of 3-chloro-2-(pent-4-yn-2-ylamino)pyridine-4-carboxylic acid (CID 107063005) is 3-chloro-2-(pent-4-yn-2-ylamino)pyridine-4-carboxylic acid.
What is the SMILES notation for 3-chloro-2-(pent-4-yn-2-ylamino)pyridine-4-carboxylic acid?
The canonical SMILES for 3-chloro-2-(pent-4-yn-2-ylamino)pyridine-4-carboxylic acid is C#CCC(C)Nc1nccc(C(=O)O)c1Cl.
What is the InChIKey of 3-chloro-2-(pent-4-yn-2-ylamino)pyridine-4-carboxylic acid?
The InChIKey is SWVMRYDAIBOZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2/c1-3-4-7(2)14-10-9(12)8(11(15)16)5-6-13-10/h1,5-7H,4H2,2H3,(H,13,14)(H,15,16).
What are the key properties of 3-chloro-2-(pent-4-yn-2-ylamino)pyridine-4-carboxylic acid?
3-chloro-2-(pent-4-yn-2-ylamino)pyridine-4-carboxylic acid has a molecular weight of 238.67 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(pent-4-yn-2-ylamino)pyridine-4-carboxylic acid is sourced from PubChem (CID 107063005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).