2-(2-ethyl-4-methylimidazol-1-yl)propanenitrile;2-(2-methylimidazol-1-yl)propanenitrile

C16H22N6 — CID 70158711

IUPAC2-(2-ethyl-4-methylimidazol-1-yl)propanenitrile;2-(2-methylimidazol-1-yl)propanenitrile
SMILESCCc1nc(C)cn1C(C)C#N.Cc1nccn1C(C)C#N
InChIInChI=1S/C9H13N3.C7H9N3/c1-4-9-11-7(2)6-12(9)8(3)5-10;1-6(5-8)10-4-3-9-7(10)2/h6,8H,4H2,1-3H3;3-4,6H,1-2H3
InChIKeyFBJOVCVXVQJERA-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.11
Rot. Bonds3

About 2-(2-ethyl-4-methylimidazol-1-yl)propanenitrile;2-(2-methylimidazol-1-yl)propanenitrile

2-(2-ethyl-4-methylimidazol-1-yl)propanenitrile;2-(2-methylimidazol-1-yl)propanenitrile (PubChem CID 70158711) has the molecular formula C16H22N6 and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-(2-ethyl-4-methylimidazol-1-yl)propanenitrile;2-(2-methylimidazol-1-yl)propanenitrile.

Molecular Properties

Compound Name2-(2-ethyl-4-methylimidazol-1-yl)propanenitrile;2-(2-methylimidazol-1-yl)propanenitrile
PubChem CID70158711
Molecular FormulaC16H22N6
Molecular Weight298.39 g/mol
Exact Mass298.19
IUPAC Name2-(2-ethyl-4-methylimidazol-1-yl)propanenitrile;2-(2-methylimidazol-1-yl)propanenitrile
SMILESCCc1nc(C)cn1C(C)C#N.Cc1nccn1C(C)C#N
InChIInChI=1S/C9H13N3.C7H9N3/c1-4-9-11-7(2)6-12(9)8(3)5-10;1-6(5-8)10-4-3-9-7(10)2/h6,8H,4H2,1-3H3;3-4,6H,1-2H3
InChIKeyFBJOVCVXVQJERA-UHFFFAOYSA-N
XLogP3.11
TPSA83.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-4-methylimidazol-1-yl)propanenitrile;2-(2-methylimidazol-1-yl)propanenitrile?
The IUPAC name of 2-(2-ethyl-4-methylimidazol-1-yl)propanenitrile;2-(2-methylimidazol-1-yl)propanenitrile (CID 70158711) is 2-(2-ethyl-4-methylimidazol-1-yl)propanenitrile;2-(2-methylimidazol-1-yl)propanenitrile.
What is the SMILES notation for 2-(2-ethyl-4-methylimidazol-1-yl)propanenitrile;2-(2-methylimidazol-1-yl)propanenitrile?
The canonical SMILES for 2-(2-ethyl-4-methylimidazol-1-yl)propanenitrile;2-(2-methylimidazol-1-yl)propanenitrile is CCc1nc(C)cn1C(C)C#N.Cc1nccn1C(C)C#N.
What is the InChIKey of 2-(2-ethyl-4-methylimidazol-1-yl)propanenitrile;2-(2-methylimidazol-1-yl)propanenitrile?
The InChIKey is FBJOVCVXVQJERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3.C7H9N3/c1-4-9-11-7(2)6-12(9)8(3)5-10;1-6(5-8)10-4-3-9-7(10)2/h6,8H,4H2,1-3H3;3-4,6H,1-2H3.
What are the key properties of 2-(2-ethyl-4-methylimidazol-1-yl)propanenitrile;2-(2-methylimidazol-1-yl)propanenitrile?
2-(2-ethyl-4-methylimidazol-1-yl)propanenitrile;2-(2-methylimidazol-1-yl)propanenitrile has a molecular weight of 298.39 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-4-methylimidazol-1-yl)propanenitrile;2-(2-methylimidazol-1-yl)propanenitrile is sourced from PubChem (CID 70158711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).