2-(5-cyclohexyl-1H-imidazol-2-yl)-3-methylbutanenitrile

C14H21N3 — CID 116883261

IUPAC2-(5-cyclohexyl-1H-imidazol-2-yl)-3-methylbutanenitrile
SMILESCC(C)C(C#N)c1ncc(C2CCCCC2)[nH]1
InChIInChI=1S/C14H21N3/c1-10(2)12(8-15)14-16-9-13(17-14)11-6-4-3-5-7-11/h9-12H,3-7H2,1-2H3,(H,16,17)
InChIKeyGJXQMIPNHSXSOC-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.72
Rot. Bonds3

About 2-(5-cyclohexyl-1H-imidazol-2-yl)-3-methylbutanenitrile

2-(5-cyclohexyl-1H-imidazol-2-yl)-3-methylbutanenitrile (PubChem CID 116883261) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-(5-cyclohexyl-1H-imidazol-2-yl)-3-methylbutanenitrile.

Molecular Properties

Compound Name2-(5-cyclohexyl-1H-imidazol-2-yl)-3-methylbutanenitrile
PubChem CID116883261
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name2-(5-cyclohexyl-1H-imidazol-2-yl)-3-methylbutanenitrile
SMILESCC(C)C(C#N)c1ncc(C2CCCCC2)[nH]1
InChIInChI=1S/C14H21N3/c1-10(2)12(8-15)14-16-9-13(17-14)11-6-4-3-5-7-11/h9-12H,3-7H2,1-2H3,(H,16,17)
InChIKeyGJXQMIPNHSXSOC-UHFFFAOYSA-N
XLogP3.72
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-cyclohexyl-1H-imidazol-2-yl)-3-methylbutanenitrile?
The IUPAC name of 2-(5-cyclohexyl-1H-imidazol-2-yl)-3-methylbutanenitrile (CID 116883261) is 2-(5-cyclohexyl-1H-imidazol-2-yl)-3-methylbutanenitrile.
What is the SMILES notation for 2-(5-cyclohexyl-1H-imidazol-2-yl)-3-methylbutanenitrile?
The canonical SMILES for 2-(5-cyclohexyl-1H-imidazol-2-yl)-3-methylbutanenitrile is CC(C)C(C#N)c1ncc(C2CCCCC2)[nH]1.
What is the InChIKey of 2-(5-cyclohexyl-1H-imidazol-2-yl)-3-methylbutanenitrile?
The InChIKey is GJXQMIPNHSXSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-10(2)12(8-15)14-16-9-13(17-14)11-6-4-3-5-7-11/h9-12H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 2-(5-cyclohexyl-1H-imidazol-2-yl)-3-methylbutanenitrile?
2-(5-cyclohexyl-1H-imidazol-2-yl)-3-methylbutanenitrile has a molecular weight of 231.34 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyclohexyl-1H-imidazol-2-yl)-3-methylbutanenitrile is sourced from PubChem (CID 116883261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).