2-(2,5-dimethylpyrrol-1-yl)-2-ethylbutanenitrile

C12H18N2 — CID 79687070

IUPAC2-(2,5-dimethylpyrrol-1-yl)-2-ethylbutanenitrile
SMILESCCC(C#N)(CC)n1c(C)ccc1C
InChIInChI=1S/C12H18N2/c1-5-12(6-2,9-13)14-10(3)7-8-11(14)4/h7-8H,5-6H2,1-4H3
InChIKeyPUQQMPKFWSKOQM-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.14
Rot. Bonds3

About 2-(2,5-dimethylpyrrol-1-yl)-2-ethylbutanenitrile

2-(2,5-dimethylpyrrol-1-yl)-2-ethylbutanenitrile (PubChem CID 79687070) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-2-ethylbutanenitrile.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-2-ethylbutanenitrile
PubChem CID79687070
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-2-ethylbutanenitrile
SMILESCCC(C#N)(CC)n1c(C)ccc1C
InChIInChI=1S/C12H18N2/c1-5-12(6-2,9-13)14-10(3)7-8-11(14)4/h7-8H,5-6H2,1-4H3
InChIKeyPUQQMPKFWSKOQM-UHFFFAOYSA-N
XLogP3.14
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-2-ethylbutanenitrile?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-2-ethylbutanenitrile (CID 79687070) is 2-(2,5-dimethylpyrrol-1-yl)-2-ethylbutanenitrile.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-2-ethylbutanenitrile?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-2-ethylbutanenitrile is CCC(C#N)(CC)n1c(C)ccc1C.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-2-ethylbutanenitrile?
The InChIKey is PUQQMPKFWSKOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2/c1-5-12(6-2,9-13)14-10(3)7-8-11(14)4/h7-8H,5-6H2,1-4H3.
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-2-ethylbutanenitrile?
2-(2,5-dimethylpyrrol-1-yl)-2-ethylbutanenitrile has a molecular weight of 190.29 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)-2-ethylbutanenitrile is sourced from PubChem (CID 79687070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).