2,2-dimethyl-4-(2-oxo-3-propan-2-ylimidazol-1-yl)butanenitrile

C12H19N3O — CID 80581015

IUPAC2,2-dimethyl-4-(2-oxo-3-propan-2-ylimidazol-1-yl)butanenitrile
SMILESCC(C)n1ccn(CCC(C)(C)C#N)c1=O
InChIInChI=1S/C12H19N3O/c1-10(2)15-8-7-14(11(15)16)6-5-12(3,4)9-13/h7-8,10H,5-6H2,1-4H3
InChIKeyAAGKTZXNMMJANV-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.17
Rot. Bonds4

About 2,2-dimethyl-4-(2-oxo-3-propan-2-ylimidazol-1-yl)butanenitrile

2,2-dimethyl-4-(2-oxo-3-propan-2-ylimidazol-1-yl)butanenitrile (PubChem CID 80581015) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 2,2-dimethyl-4-(2-oxo-3-propan-2-ylimidazol-1-yl)butanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-(2-oxo-3-propan-2-ylimidazol-1-yl)butanenitrile
PubChem CID80581015
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name2,2-dimethyl-4-(2-oxo-3-propan-2-ylimidazol-1-yl)butanenitrile
SMILESCC(C)n1ccn(CCC(C)(C)C#N)c1=O
InChIInChI=1S/C12H19N3O/c1-10(2)15-8-7-14(11(15)16)6-5-12(3,4)9-13/h7-8,10H,5-6H2,1-4H3
InChIKeyAAGKTZXNMMJANV-UHFFFAOYSA-N
XLogP2.17
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(2-oxo-3-propan-2-ylimidazol-1-yl)butanenitrile?
The IUPAC name of 2,2-dimethyl-4-(2-oxo-3-propan-2-ylimidazol-1-yl)butanenitrile (CID 80581015) is 2,2-dimethyl-4-(2-oxo-3-propan-2-ylimidazol-1-yl)butanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-(2-oxo-3-propan-2-ylimidazol-1-yl)butanenitrile?
The canonical SMILES for 2,2-dimethyl-4-(2-oxo-3-propan-2-ylimidazol-1-yl)butanenitrile is CC(C)n1ccn(CCC(C)(C)C#N)c1=O.
What is the InChIKey of 2,2-dimethyl-4-(2-oxo-3-propan-2-ylimidazol-1-yl)butanenitrile?
The InChIKey is AAGKTZXNMMJANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-10(2)15-8-7-14(11(15)16)6-5-12(3,4)9-13/h7-8,10H,5-6H2,1-4H3.
What are the key properties of 2,2-dimethyl-4-(2-oxo-3-propan-2-ylimidazol-1-yl)butanenitrile?
2,2-dimethyl-4-(2-oxo-3-propan-2-ylimidazol-1-yl)butanenitrile has a molecular weight of 221.30 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(2-oxo-3-propan-2-ylimidazol-1-yl)butanenitrile is sourced from PubChem (CID 80581015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).