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

C13H21N3O — CID 80580987

IUPAC2,2-dimethyl-5-(2-oxo-3-propan-2-ylimidazol-1-yl)pentanenitrile
SMILESCC(C)n1ccn(CCCC(C)(C)C#N)c1=O
InChIInChI=1S/C13H21N3O/c1-11(2)16-9-8-15(12(16)17)7-5-6-13(3,4)10-14/h8-9,11H,5-7H2,1-4H3
InChIKeyUMJJSHJOTLMVMC-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.56
Rot. Bonds5

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

2,2-dimethyl-5-(2-oxo-3-propan-2-ylimidazol-1-yl)pentanenitrile (PubChem CID 80580987) 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-propan-2-ylimidazol-1-yl)pentanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-5-(2-oxo-3-propan-2-ylimidazol-1-yl)pentanenitrile
PubChem CID80580987
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name2,2-dimethyl-5-(2-oxo-3-propan-2-ylimidazol-1-yl)pentanenitrile
SMILESCC(C)n1ccn(CCCC(C)(C)C#N)c1=O
InChIInChI=1S/C13H21N3O/c1-11(2)16-9-8-15(12(16)17)7-5-6-13(3,4)10-14/h8-9,11H,5-7H2,1-4H3
InChIKeyUMJJSHJOTLMVMC-UHFFFAOYSA-N
XLogP2.56
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.56
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-propan-2-ylimidazol-1-yl)pentanenitrile?
The IUPAC name of 2,2-dimethyl-5-(2-oxo-3-propan-2-ylimidazol-1-yl)pentanenitrile (CID 80580987) is 2,2-dimethyl-5-(2-oxo-3-propan-2-ylimidazol-1-yl)pentanenitrile.
What is the SMILES notation for 2,2-dimethyl-5-(2-oxo-3-propan-2-ylimidazol-1-yl)pentanenitrile?
The canonical SMILES for 2,2-dimethyl-5-(2-oxo-3-propan-2-ylimidazol-1-yl)pentanenitrile is CC(C)n1ccn(CCCC(C)(C)C#N)c1=O.
What is the InChIKey of 2,2-dimethyl-5-(2-oxo-3-propan-2-ylimidazol-1-yl)pentanenitrile?
The InChIKey is UMJJSHJOTLMVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-11(2)16-9-8-15(12(16)17)7-5-6-13(3,4)10-14/h8-9,11H,5-7H2,1-4H3.
What are the key properties of 2,2-dimethyl-5-(2-oxo-3-propan-2-ylimidazol-1-yl)pentanenitrile?
2,2-dimethyl-5-(2-oxo-3-propan-2-ylimidazol-1-yl)pentanenitrile has a molecular weight of 235.33 g/mol, XLogP of 2.56, 5 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-propan-2-ylimidazol-1-yl)pentanenitrile is sourced from PubChem (CID 80580987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).