2,2-dimethyl-5-(2-oxo-3-propylimidazol-1-yl)pentanenitrile

C13H21N3O — CID 80580985

IUPAC2,2-dimethyl-5-(2-oxo-3-propylimidazol-1-yl)pentanenitrile
SMILESCCCn1ccn(CCCC(C)(C)C#N)c1=O
InChIInChI=1S/C13H21N3O/c1-4-7-15-9-10-16(12(15)17)8-5-6-13(2,3)11-14/h9-10H,4-8H2,1-3H3
InChIKeyZSRKQYVDTGMQBE-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.39
Rot. Bonds6

About 2,2-dimethyl-5-(2-oxo-3-propylimidazol-1-yl)pentanenitrile

2,2-dimethyl-5-(2-oxo-3-propylimidazol-1-yl)pentanenitrile (PubChem CID 80580985) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 2,2-dimethyl-5-(2-oxo-3-propylimidazol-1-yl)pentanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-5-(2-oxo-3-propylimidazol-1-yl)pentanenitrile
PubChem CID80580985
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name2,2-dimethyl-5-(2-oxo-3-propylimidazol-1-yl)pentanenitrile
SMILESCCCn1ccn(CCCC(C)(C)C#N)c1=O
InChIInChI=1S/C13H21N3O/c1-4-7-15-9-10-16(12(15)17)8-5-6-13(2,3)11-14/h9-10H,4-8H2,1-3H3
InChIKeyZSRKQYVDTGMQBE-UHFFFAOYSA-N
XLogP2.39
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(2-oxo-3-propylimidazol-1-yl)pentanenitrile?
The IUPAC name of 2,2-dimethyl-5-(2-oxo-3-propylimidazol-1-yl)pentanenitrile (CID 80580985) is 2,2-dimethyl-5-(2-oxo-3-propylimidazol-1-yl)pentanenitrile.
What is the SMILES notation for 2,2-dimethyl-5-(2-oxo-3-propylimidazol-1-yl)pentanenitrile?
The canonical SMILES for 2,2-dimethyl-5-(2-oxo-3-propylimidazol-1-yl)pentanenitrile is CCCn1ccn(CCCC(C)(C)C#N)c1=O.
What is the InChIKey of 2,2-dimethyl-5-(2-oxo-3-propylimidazol-1-yl)pentanenitrile?
The InChIKey is ZSRKQYVDTGMQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-4-7-15-9-10-16(12(15)17)8-5-6-13(2,3)11-14/h9-10H,4-8H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-(2-oxo-3-propylimidazol-1-yl)pentanenitrile?
2,2-dimethyl-5-(2-oxo-3-propylimidazol-1-yl)pentanenitrile has a molecular weight of 235.33 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(2-oxo-3-propylimidazol-1-yl)pentanenitrile is sourced from PubChem (CID 80580985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).