4-(3-cyclopropyl-2-oxoimidazol-1-yl)-2,2-dimethylbutanenitrile

C12H17N3O — CID 80580989

IUPAC4-(3-cyclopropyl-2-oxoimidazol-1-yl)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCn1ccn(C2CC2)c1=O
InChIInChI=1S/C12H17N3O/c1-12(2,9-13)5-6-14-7-8-15(11(14)16)10-3-4-10/h7-8,10H,3-6H2,1-2H3
InChIKeyJAUQYRCVTLBKOU-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.92
Rot. Bonds4

About 4-(3-cyclopropyl-2-oxoimidazol-1-yl)-2,2-dimethylbutanenitrile

4-(3-cyclopropyl-2-oxoimidazol-1-yl)-2,2-dimethylbutanenitrile (PubChem CID 80580989) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 4-(3-cyclopropyl-2-oxoimidazol-1-yl)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(3-cyclopropyl-2-oxoimidazol-1-yl)-2,2-dimethylbutanenitrile
PubChem CID80580989
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name4-(3-cyclopropyl-2-oxoimidazol-1-yl)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCn1ccn(C2CC2)c1=O
InChIInChI=1S/C12H17N3O/c1-12(2,9-13)5-6-14-7-8-15(11(14)16)10-3-4-10/h7-8,10H,3-6H2,1-2H3
InChIKeyJAUQYRCVTLBKOU-UHFFFAOYSA-N
XLogP1.92
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclopropyl-2-oxoimidazol-1-yl)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(3-cyclopropyl-2-oxoimidazol-1-yl)-2,2-dimethylbutanenitrile (CID 80580989) is 4-(3-cyclopropyl-2-oxoimidazol-1-yl)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(3-cyclopropyl-2-oxoimidazol-1-yl)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(3-cyclopropyl-2-oxoimidazol-1-yl)-2,2-dimethylbutanenitrile is CC(C)(C#N)CCn1ccn(C2CC2)c1=O.
What is the InChIKey of 4-(3-cyclopropyl-2-oxoimidazol-1-yl)-2,2-dimethylbutanenitrile?
The InChIKey is JAUQYRCVTLBKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-12(2,9-13)5-6-14-7-8-15(11(14)16)10-3-4-10/h7-8,10H,3-6H2,1-2H3.
What are the key properties of 4-(3-cyclopropyl-2-oxoimidazol-1-yl)-2,2-dimethylbutanenitrile?
4-(3-cyclopropyl-2-oxoimidazol-1-yl)-2,2-dimethylbutanenitrile has a molecular weight of 219.29 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclopropyl-2-oxoimidazol-1-yl)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 80580989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).