4-(3-ethyl-2-oxoimidazol-1-yl)-2,2-dimethylbutanenitrile

C11H17N3O — CID 80581566

IUPAC4-(3-ethyl-2-oxoimidazol-1-yl)-2,2-dimethylbutanenitrile
SMILESCCn1ccn(CCC(C)(C)C#N)c1=O
InChIInChI=1S/C11H17N3O/c1-4-13-7-8-14(10(13)15)6-5-11(2,3)9-12/h7-8H,4-6H2,1-3H3
InChIKeyZJYBYIODIUPTFY-UHFFFAOYSA-N
MW207.28 g/mol
LogP1.61
Rot. Bonds4

About 4-(3-ethyl-2-oxoimidazol-1-yl)-2,2-dimethylbutanenitrile

4-(3-ethyl-2-oxoimidazol-1-yl)-2,2-dimethylbutanenitrile (PubChem CID 80581566) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 4-(3-ethyl-2-oxoimidazol-1-yl)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(3-ethyl-2-oxoimidazol-1-yl)-2,2-dimethylbutanenitrile
PubChem CID80581566
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name4-(3-ethyl-2-oxoimidazol-1-yl)-2,2-dimethylbutanenitrile
SMILESCCn1ccn(CCC(C)(C)C#N)c1=O
InChIInChI=1S/C11H17N3O/c1-4-13-7-8-14(10(13)15)6-5-11(2,3)9-12/h7-8H,4-6H2,1-3H3
InChIKeyZJYBYIODIUPTFY-UHFFFAOYSA-N
XLogP1.61
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-2-oxoimidazol-1-yl)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(3-ethyl-2-oxoimidazol-1-yl)-2,2-dimethylbutanenitrile (CID 80581566) is 4-(3-ethyl-2-oxoimidazol-1-yl)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(3-ethyl-2-oxoimidazol-1-yl)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(3-ethyl-2-oxoimidazol-1-yl)-2,2-dimethylbutanenitrile is CCn1ccn(CCC(C)(C)C#N)c1=O.
What is the InChIKey of 4-(3-ethyl-2-oxoimidazol-1-yl)-2,2-dimethylbutanenitrile?
The InChIKey is ZJYBYIODIUPTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c1-4-13-7-8-14(10(13)15)6-5-11(2,3)9-12/h7-8H,4-6H2,1-3H3.
What are the key properties of 4-(3-ethyl-2-oxoimidazol-1-yl)-2,2-dimethylbutanenitrile?
4-(3-ethyl-2-oxoimidazol-1-yl)-2,2-dimethylbutanenitrile has a molecular weight of 207.28 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-2-oxoimidazol-1-yl)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 80581566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).