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

C11H17N3O — CID 80581087

IUPAC5-(2-oxo-3-propan-2-ylimidazol-1-yl)pentanenitrile
SMILESCC(C)n1ccn(CCCCC#N)c1=O
InChIInChI=1S/C11H17N3O/c1-10(2)14-9-8-13(11(14)15)7-5-3-4-6-12/h8-10H,3-5,7H2,1-2H3
InChIKeyAHPXNTVAAWVJMG-UHFFFAOYSA-N
MW207.28 g/mol
LogP1.92
Rot. Bonds5

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

5-(2-oxo-3-propan-2-ylimidazol-1-yl)pentanenitrile (PubChem CID 80581087) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 5-(2-oxo-3-propan-2-ylimidazol-1-yl)pentanenitrile.

Molecular Properties

Compound Name5-(2-oxo-3-propan-2-ylimidazol-1-yl)pentanenitrile
PubChem CID80581087
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name5-(2-oxo-3-propan-2-ylimidazol-1-yl)pentanenitrile
SMILESCC(C)n1ccn(CCCCC#N)c1=O
InChIInChI=1S/C11H17N3O/c1-10(2)14-9-8-13(11(14)15)7-5-3-4-6-12/h8-10H,3-5,7H2,1-2H3
InChIKeyAHPXNTVAAWVJMG-UHFFFAOYSA-N
XLogP1.92
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-oxo-3-propan-2-ylimidazol-1-yl)pentanenitrile?
The IUPAC name of 5-(2-oxo-3-propan-2-ylimidazol-1-yl)pentanenitrile (CID 80581087) is 5-(2-oxo-3-propan-2-ylimidazol-1-yl)pentanenitrile.
What is the SMILES notation for 5-(2-oxo-3-propan-2-ylimidazol-1-yl)pentanenitrile?
The canonical SMILES for 5-(2-oxo-3-propan-2-ylimidazol-1-yl)pentanenitrile is CC(C)n1ccn(CCCCC#N)c1=O.
What is the InChIKey of 5-(2-oxo-3-propan-2-ylimidazol-1-yl)pentanenitrile?
The InChIKey is AHPXNTVAAWVJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c1-10(2)14-9-8-13(11(14)15)7-5-3-4-6-12/h8-10H,3-5,7H2,1-2H3.
What are the key properties of 5-(2-oxo-3-propan-2-ylimidazol-1-yl)pentanenitrile?
5-(2-oxo-3-propan-2-ylimidazol-1-yl)pentanenitrile has a molecular weight of 207.28 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-oxo-3-propan-2-ylimidazol-1-yl)pentanenitrile is sourced from PubChem (CID 80581087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).