2-(2-butyl-5-chloro-4-ethylimidazol-1-yl)propanenitrile

C12H18ClN3 — CID 101320050

IUPAC2-(2-butyl-5-chloro-4-ethylimidazol-1-yl)propanenitrile
SMILESCCCCc1nc(CC)c(Cl)n1C(C)C#N
InChIInChI=1S/C12H18ClN3/c1-4-6-7-11-15-10(5-2)12(13)16(11)9(3)8-14/h9H,4-7H2,1-3H3
InChIKeyZWXGHOLQMKZFNB-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.53
Rot. Bonds5

About 2-(2-butyl-5-chloro-4-ethylimidazol-1-yl)propanenitrile

2-(2-butyl-5-chloro-4-ethylimidazol-1-yl)propanenitrile (PubChem CID 101320050) has the molecular formula C12H18ClN3 and a molecular weight of 239.75 g/mol. Its IUPAC name is 2-(2-butyl-5-chloro-4-ethylimidazol-1-yl)propanenitrile.

Molecular Properties

Compound Name2-(2-butyl-5-chloro-4-ethylimidazol-1-yl)propanenitrile
PubChem CID101320050
Molecular FormulaC12H18ClN3
Molecular Weight239.75 g/mol
Exact Mass239.12
IUPAC Name2-(2-butyl-5-chloro-4-ethylimidazol-1-yl)propanenitrile
SMILESCCCCc1nc(CC)c(Cl)n1C(C)C#N
InChIInChI=1S/C12H18ClN3/c1-4-6-7-11-15-10(5-2)12(13)16(11)9(3)8-14/h9H,4-7H2,1-3H3
InChIKeyZWXGHOLQMKZFNB-UHFFFAOYSA-N
XLogP3.53
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-butyl-5-chloro-4-ethylimidazol-1-yl)propanenitrile?
The IUPAC name of 2-(2-butyl-5-chloro-4-ethylimidazol-1-yl)propanenitrile (CID 101320050) is 2-(2-butyl-5-chloro-4-ethylimidazol-1-yl)propanenitrile.
What is the SMILES notation for 2-(2-butyl-5-chloro-4-ethylimidazol-1-yl)propanenitrile?
The canonical SMILES for 2-(2-butyl-5-chloro-4-ethylimidazol-1-yl)propanenitrile is CCCCc1nc(CC)c(Cl)n1C(C)C#N.
What is the InChIKey of 2-(2-butyl-5-chloro-4-ethylimidazol-1-yl)propanenitrile?
The InChIKey is ZWXGHOLQMKZFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3/c1-4-6-7-11-15-10(5-2)12(13)16(11)9(3)8-14/h9H,4-7H2,1-3H3.
What are the key properties of 2-(2-butyl-5-chloro-4-ethylimidazol-1-yl)propanenitrile?
2-(2-butyl-5-chloro-4-ethylimidazol-1-yl)propanenitrile has a molecular weight of 239.75 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butyl-5-chloro-4-ethylimidazol-1-yl)propanenitrile is sourced from PubChem (CID 101320050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).