2-chloro-6-(3-methylbut-2-enylamino)pyridine-4-carbonitrile

C11H12ClN3 — CID 106197214

IUPAC2-chloro-6-(3-methylbut-2-enylamino)pyridine-4-carbonitrile
SMILESCC(C)=CCNc1cc(C#N)cc(Cl)n1
InChIInChI=1S/C11H12ClN3/c1-8(2)3-4-14-11-6-9(7-13)5-10(12)15-11/h3,5-6H,4H2,1-2H3,(H,14,15)
InChIKeyUTIQMVUFGYKQAX-UHFFFAOYSA-N
MW221.69 g/mol
LogP2.98
Rot. Bonds3

About 2-chloro-6-(3-methylbut-2-enylamino)pyridine-4-carbonitrile

2-chloro-6-(3-methylbut-2-enylamino)pyridine-4-carbonitrile (PubChem CID 106197214) has the molecular formula C11H12ClN3 and a molecular weight of 221.69 g/mol. Its IUPAC name is 2-chloro-6-(3-methylbut-2-enylamino)pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-chloro-6-(3-methylbut-2-enylamino)pyridine-4-carbonitrile
PubChem CID106197214
Molecular FormulaC11H12ClN3
Molecular Weight221.69 g/mol
Exact Mass221.07
IUPAC Name2-chloro-6-(3-methylbut-2-enylamino)pyridine-4-carbonitrile
SMILESCC(C)=CCNc1cc(C#N)cc(Cl)n1
InChIInChI=1S/C11H12ClN3/c1-8(2)3-4-14-11-6-9(7-13)5-10(12)15-11/h3,5-6H,4H2,1-2H3,(H,14,15)
InChIKeyUTIQMVUFGYKQAX-UHFFFAOYSA-N
XLogP2.98
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 52.98
H-Bond Donors ≤ 51
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 2-chloro-6-(3-methylbut-2-enylamino)pyridine-4-carbonitrile?
The IUPAC name of 2-chloro-6-(3-methylbut-2-enylamino)pyridine-4-carbonitrile (CID 106197214) is 2-chloro-6-(3-methylbut-2-enylamino)pyridine-4-carbonitrile.
What is the SMILES notation for 2-chloro-6-(3-methylbut-2-enylamino)pyridine-4-carbonitrile?
The canonical SMILES for 2-chloro-6-(3-methylbut-2-enylamino)pyridine-4-carbonitrile is CC(C)=CCNc1cc(C#N)cc(Cl)n1.
What is the InChIKey of 2-chloro-6-(3-methylbut-2-enylamino)pyridine-4-carbonitrile?
The InChIKey is UTIQMVUFGYKQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3/c1-8(2)3-4-14-11-6-9(7-13)5-10(12)15-11/h3,5-6H,4H2,1-2H3,(H,14,15).
What are the key properties of 2-chloro-6-(3-methylbut-2-enylamino)pyridine-4-carbonitrile?
2-chloro-6-(3-methylbut-2-enylamino)pyridine-4-carbonitrile has a molecular weight of 221.69 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(3-methylbut-2-enylamino)pyridine-4-carbonitrile is sourced from PubChem (CID 106197214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).