6-chloro-2-(3-methylbut-2-enylamino)pyridine-3-carboxylic acid

C11H13ClN2O2 — CID 106189848

IUPAC6-chloro-2-(3-methylbut-2-enylamino)pyridine-3-carboxylic acid
SMILESCC(C)=CCNc1nc(Cl)ccc1C(=O)O
InChIInChI=1S/C11H13ClN2O2/c1-7(2)5-6-13-10-8(11(15)16)3-4-9(12)14-10/h3-5H,6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyCODLXAWVQDZCSS-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.81
Rot. Bonds4

About 6-chloro-2-(3-methylbut-2-enylamino)pyridine-3-carboxylic acid

6-chloro-2-(3-methylbut-2-enylamino)pyridine-3-carboxylic acid (PubChem CID 106189848) has the molecular formula C11H13ClN2O2 and a molecular weight of 240.69 g/mol. Its IUPAC name is 6-chloro-2-(3-methylbut-2-enylamino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-(3-methylbut-2-enylamino)pyridine-3-carboxylic acid
PubChem CID106189848
Molecular FormulaC11H13ClN2O2
Molecular Weight240.69 g/mol
Exact Mass240.07
IUPAC Name6-chloro-2-(3-methylbut-2-enylamino)pyridine-3-carboxylic acid
SMILESCC(C)=CCNc1nc(Cl)ccc1C(=O)O
InChIInChI=1S/C11H13ClN2O2/c1-7(2)5-6-13-10-8(11(15)16)3-4-9(12)14-10/h3-5H,6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyCODLXAWVQDZCSS-UHFFFAOYSA-N
XLogP2.81
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(3-methylbut-2-enylamino)pyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-2-(3-methylbut-2-enylamino)pyridine-3-carboxylic acid (CID 106189848) is 6-chloro-2-(3-methylbut-2-enylamino)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-(3-methylbut-2-enylamino)pyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-(3-methylbut-2-enylamino)pyridine-3-carboxylic acid is CC(C)=CCNc1nc(Cl)ccc1C(=O)O.
What is the InChIKey of 6-chloro-2-(3-methylbut-2-enylamino)pyridine-3-carboxylic acid?
The InChIKey is CODLXAWVQDZCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2/c1-7(2)5-6-13-10-8(11(15)16)3-4-9(12)14-10/h3-5H,6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 6-chloro-2-(3-methylbut-2-enylamino)pyridine-3-carboxylic acid?
6-chloro-2-(3-methylbut-2-enylamino)pyridine-3-carboxylic acid has a molecular weight of 240.69 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(3-methylbut-2-enylamino)pyridine-3-carboxylic acid is sourced from PubChem (CID 106189848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).