4-(2,3-dimethylimidazol-4-yl)-3-methyl-4-oxobutanenitrile

C10H13N3O — CID 135059417

IUPAC4-(2,3-dimethylimidazol-4-yl)-3-methyl-4-oxobutanenitrile
SMILESCc1ncc(C(=O)C(C)CC#N)n1C
InChIInChI=1S/C10H13N3O/c1-7(4-5-11)10(14)9-6-12-8(2)13(9)3/h6-7H,4H2,1-3H3
InChIKeyOXGHYJHYFSVTBL-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.46
Rot. Bonds3

About 4-(2,3-dimethylimidazol-4-yl)-3-methyl-4-oxobutanenitrile

4-(2,3-dimethylimidazol-4-yl)-3-methyl-4-oxobutanenitrile (PubChem CID 135059417) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is 4-(2,3-dimethylimidazol-4-yl)-3-methyl-4-oxobutanenitrile.

Molecular Properties

Compound Name4-(2,3-dimethylimidazol-4-yl)-3-methyl-4-oxobutanenitrile
PubChem CID135059417
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name4-(2,3-dimethylimidazol-4-yl)-3-methyl-4-oxobutanenitrile
SMILESCc1ncc(C(=O)C(C)CC#N)n1C
InChIInChI=1S/C10H13N3O/c1-7(4-5-11)10(14)9-6-12-8(2)13(9)3/h6-7H,4H2,1-3H3
InChIKeyOXGHYJHYFSVTBL-UHFFFAOYSA-N
XLogP1.46
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylimidazol-4-yl)-3-methyl-4-oxobutanenitrile?
The IUPAC name of 4-(2,3-dimethylimidazol-4-yl)-3-methyl-4-oxobutanenitrile (CID 135059417) is 4-(2,3-dimethylimidazol-4-yl)-3-methyl-4-oxobutanenitrile.
What is the SMILES notation for 4-(2,3-dimethylimidazol-4-yl)-3-methyl-4-oxobutanenitrile?
The canonical SMILES for 4-(2,3-dimethylimidazol-4-yl)-3-methyl-4-oxobutanenitrile is Cc1ncc(C(=O)C(C)CC#N)n1C.
What is the InChIKey of 4-(2,3-dimethylimidazol-4-yl)-3-methyl-4-oxobutanenitrile?
The InChIKey is OXGHYJHYFSVTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O/c1-7(4-5-11)10(14)9-6-12-8(2)13(9)3/h6-7H,4H2,1-3H3.
What are the key properties of 4-(2,3-dimethylimidazol-4-yl)-3-methyl-4-oxobutanenitrile?
4-(2,3-dimethylimidazol-4-yl)-3-methyl-4-oxobutanenitrile has a molecular weight of 191.23 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylimidazol-4-yl)-3-methyl-4-oxobutanenitrile is sourced from PubChem (CID 135059417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).