6-(2,2-dimethylbutyl)-4-methylpyridine-3-carbonitrile

C13H18N2 — CID 134170715

IUPAC6-(2,2-dimethylbutyl)-4-methylpyridine-3-carbonitrile
SMILESCCC(C)(C)Cc1cc(C)c(C#N)cn1
InChIInChI=1S/C13H18N2/c1-5-13(3,4)7-12-6-10(2)11(8-14)9-15-12/h6,9H,5,7H2,1-4H3
InChIKeyDNCZKTYYZMRUGQ-UHFFFAOYSA-N
MW202.30 g/mol
LogP3.24
Rot. Bonds3

About 6-(2,2-dimethylbutyl)-4-methylpyridine-3-carbonitrile

6-(2,2-dimethylbutyl)-4-methylpyridine-3-carbonitrile (PubChem CID 134170715) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 6-(2,2-dimethylbutyl)-4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(2,2-dimethylbutyl)-4-methylpyridine-3-carbonitrile
PubChem CID134170715
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name6-(2,2-dimethylbutyl)-4-methylpyridine-3-carbonitrile
SMILESCCC(C)(C)Cc1cc(C)c(C#N)cn1
InChIInChI=1S/C13H18N2/c1-5-13(3,4)7-12-6-10(2)11(8-14)9-15-12/h6,9H,5,7H2,1-4H3
InChIKeyDNCZKTYYZMRUGQ-UHFFFAOYSA-N
XLogP3.24
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethylbutyl)-4-methylpyridine-3-carbonitrile?
The IUPAC name of 6-(2,2-dimethylbutyl)-4-methylpyridine-3-carbonitrile (CID 134170715) is 6-(2,2-dimethylbutyl)-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 6-(2,2-dimethylbutyl)-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 6-(2,2-dimethylbutyl)-4-methylpyridine-3-carbonitrile is CCC(C)(C)Cc1cc(C)c(C#N)cn1.
What is the InChIKey of 6-(2,2-dimethylbutyl)-4-methylpyridine-3-carbonitrile?
The InChIKey is DNCZKTYYZMRUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c1-5-13(3,4)7-12-6-10(2)11(8-14)9-15-12/h6,9H,5,7H2,1-4H3.
What are the key properties of 6-(2,2-dimethylbutyl)-4-methylpyridine-3-carbonitrile?
6-(2,2-dimethylbutyl)-4-methylpyridine-3-carbonitrile has a molecular weight of 202.30 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethylbutyl)-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 134170715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).