3-(4,5-dimethylimidazol-1-yl)propanenitrile

C8H11N3 — CID 62350561

IUPAC3-(4,5-dimethylimidazol-1-yl)propanenitrile
SMILESCc1ncn(CCC#N)c1C
InChIInChI=1S/C8H11N3/c1-7-8(2)11(6-10-7)5-3-4-9/h6H,3,5H2,1-2H3
InChIKeyWJXZTITUUSXHQP-UHFFFAOYSA-N
MW149.20 g/mol
LogP1.41
Rot. Bonds2

About 3-(4,5-dimethylimidazol-1-yl)propanenitrile

3-(4,5-dimethylimidazol-1-yl)propanenitrile (PubChem CID 62350561) has the molecular formula C8H11N3 and a molecular weight of 149.20 g/mol. Its IUPAC name is 3-(4,5-dimethylimidazol-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(4,5-dimethylimidazol-1-yl)propanenitrile
PubChem CID62350561
Molecular FormulaC8H11N3
Molecular Weight149.20 g/mol
Exact Mass149.10
IUPAC Name3-(4,5-dimethylimidazol-1-yl)propanenitrile
SMILESCc1ncn(CCC#N)c1C
InChIInChI=1S/C8H11N3/c1-7-8(2)11(6-10-7)5-3-4-9/h6H,3,5H2,1-2H3
InChIKeyWJXZTITUUSXHQP-UHFFFAOYSA-N
XLogP1.41
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.20
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethylimidazol-1-yl)propanenitrile?
The IUPAC name of 3-(4,5-dimethylimidazol-1-yl)propanenitrile (CID 62350561) is 3-(4,5-dimethylimidazol-1-yl)propanenitrile.
What is the SMILES notation for 3-(4,5-dimethylimidazol-1-yl)propanenitrile?
The canonical SMILES for 3-(4,5-dimethylimidazol-1-yl)propanenitrile is Cc1ncn(CCC#N)c1C.
What is the InChIKey of 3-(4,5-dimethylimidazol-1-yl)propanenitrile?
The InChIKey is WJXZTITUUSXHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3/c1-7-8(2)11(6-10-7)5-3-4-9/h6H,3,5H2,1-2H3.
What are the key properties of 3-(4,5-dimethylimidazol-1-yl)propanenitrile?
3-(4,5-dimethylimidazol-1-yl)propanenitrile has a molecular weight of 149.20 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethylimidazol-1-yl)propanenitrile is sourced from PubChem (CID 62350561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).