2-chloro-6-[3,3-dimethylbutan-2-yl(methyl)amino]pyridine-4-carbonitrile

C13H18ClN3 — CID 83076492

IUPAC2-chloro-6-[3,3-dimethylbutan-2-yl(methyl)amino]pyridine-4-carbonitrile
SMILESCC(N(C)c1cc(C#N)cc(Cl)n1)C(C)(C)C
InChIInChI=1S/C13H18ClN3/c1-9(13(2,3)4)17(5)12-7-10(8-15)6-11(14)16-12/h6-7,9H,1-5H3
InChIKeyCXUVVGUWULPPEH-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.48
Rot. Bonds2

About 2-chloro-6-[3,3-dimethylbutan-2-yl(methyl)amino]pyridine-4-carbonitrile

2-chloro-6-[3,3-dimethylbutan-2-yl(methyl)amino]pyridine-4-carbonitrile (PubChem CID 83076492) has the molecular formula C13H18ClN3 and a molecular weight of 251.76 g/mol. Its IUPAC name is 2-chloro-6-[3,3-dimethylbutan-2-yl(methyl)amino]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-chloro-6-[3,3-dimethylbutan-2-yl(methyl)amino]pyridine-4-carbonitrile
PubChem CID83076492
Molecular FormulaC13H18ClN3
Molecular Weight251.76 g/mol
Exact Mass251.12
IUPAC Name2-chloro-6-[3,3-dimethylbutan-2-yl(methyl)amino]pyridine-4-carbonitrile
SMILESCC(N(C)c1cc(C#N)cc(Cl)n1)C(C)(C)C
InChIInChI=1S/C13H18ClN3/c1-9(13(2,3)4)17(5)12-7-10(8-15)6-11(14)16-12/h6-7,9H,1-5H3
InChIKeyCXUVVGUWULPPEH-UHFFFAOYSA-N
XLogP3.48
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[3,3-dimethylbutan-2-yl(methyl)amino]pyridine-4-carbonitrile?
The IUPAC name of 2-chloro-6-[3,3-dimethylbutan-2-yl(methyl)amino]pyridine-4-carbonitrile (CID 83076492) is 2-chloro-6-[3,3-dimethylbutan-2-yl(methyl)amino]pyridine-4-carbonitrile.
What is the SMILES notation for 2-chloro-6-[3,3-dimethylbutan-2-yl(methyl)amino]pyridine-4-carbonitrile?
The canonical SMILES for 2-chloro-6-[3,3-dimethylbutan-2-yl(methyl)amino]pyridine-4-carbonitrile is CC(N(C)c1cc(C#N)cc(Cl)n1)C(C)(C)C.
What is the InChIKey of 2-chloro-6-[3,3-dimethylbutan-2-yl(methyl)amino]pyridine-4-carbonitrile?
The InChIKey is CXUVVGUWULPPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3/c1-9(13(2,3)4)17(5)12-7-10(8-15)6-11(14)16-12/h6-7,9H,1-5H3.
What are the key properties of 2-chloro-6-[3,3-dimethylbutan-2-yl(methyl)amino]pyridine-4-carbonitrile?
2-chloro-6-[3,3-dimethylbutan-2-yl(methyl)amino]pyridine-4-carbonitrile has a molecular weight of 251.76 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[3,3-dimethylbutan-2-yl(methyl)amino]pyridine-4-carbonitrile is sourced from PubChem (CID 83076492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).