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

C12H19N3O — CID 80581013

IUPAC2,2-dimethyl-4-(2-oxo-3-propylimidazol-1-yl)butanenitrile
SMILESCCCn1ccn(CCC(C)(C)C#N)c1=O
InChIInChI=1S/C12H19N3O/c1-4-6-14-8-9-15(11(14)16)7-5-12(2,3)10-13/h8-9H,4-7H2,1-3H3
InChIKeyHDKNKYAAFOZROC-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.00
Rot. Bonds5

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

2,2-dimethyl-4-(2-oxo-3-propylimidazol-1-yl)butanenitrile (PubChem CID 80581013) 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-propylimidazol-1-yl)butanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-(2-oxo-3-propylimidazol-1-yl)butanenitrile
PubChem CID80581013
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name2,2-dimethyl-4-(2-oxo-3-propylimidazol-1-yl)butanenitrile
SMILESCCCn1ccn(CCC(C)(C)C#N)c1=O
InChIInChI=1S/C12H19N3O/c1-4-6-14-8-9-15(11(14)16)7-5-12(2,3)10-13/h8-9H,4-7H2,1-3H3
InChIKeyHDKNKYAAFOZROC-UHFFFAOYSA-N
XLogP2.00
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.00
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-propylimidazol-1-yl)butanenitrile?
The IUPAC name of 2,2-dimethyl-4-(2-oxo-3-propylimidazol-1-yl)butanenitrile (CID 80581013) is 2,2-dimethyl-4-(2-oxo-3-propylimidazol-1-yl)butanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-(2-oxo-3-propylimidazol-1-yl)butanenitrile?
The canonical SMILES for 2,2-dimethyl-4-(2-oxo-3-propylimidazol-1-yl)butanenitrile is CCCn1ccn(CCC(C)(C)C#N)c1=O.
What is the InChIKey of 2,2-dimethyl-4-(2-oxo-3-propylimidazol-1-yl)butanenitrile?
The InChIKey is HDKNKYAAFOZROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-4-6-14-8-9-15(11(14)16)7-5-12(2,3)10-13/h8-9H,4-7H2,1-3H3.
What are the key properties of 2,2-dimethyl-4-(2-oxo-3-propylimidazol-1-yl)butanenitrile?
2,2-dimethyl-4-(2-oxo-3-propylimidazol-1-yl)butanenitrile has a molecular weight of 221.30 g/mol, XLogP of 2.00, 5 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-propylimidazol-1-yl)butanenitrile is sourced from PubChem (CID 80581013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).