3-(1,2-dimethylimidazol-4-yl)-3-oxopropanenitrile

C8H9N3O — CID 155292840

IUPAC3-(1,2-dimethylimidazol-4-yl)-3-oxopropanenitrile
SMILESCc1nc(C(=O)CC#N)cn1C
InChIInChI=1S/C8H9N3O/c1-6-10-7(5-11(6)2)8(12)3-4-9/h5H,3H2,1-2H3
InChIKeyHCZGJYZEMJGACZ-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.82
Rot. Bonds2

About 3-(1,2-dimethylimidazol-4-yl)-3-oxopropanenitrile

3-(1,2-dimethylimidazol-4-yl)-3-oxopropanenitrile (PubChem CID 155292840) has the molecular formula C8H9N3O and a molecular weight of 163.18 g/mol. Its IUPAC name is 3-(1,2-dimethylimidazol-4-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(1,2-dimethylimidazol-4-yl)-3-oxopropanenitrile
PubChem CID155292840
Molecular FormulaC8H9N3O
Molecular Weight163.18 g/mol
Exact Mass163.07
IUPAC Name3-(1,2-dimethylimidazol-4-yl)-3-oxopropanenitrile
SMILESCc1nc(C(=O)CC#N)cn1C
InChIInChI=1S/C8H9N3O/c1-6-10-7(5-11(6)2)8(12)3-4-9/h5H,3H2,1-2H3
InChIKeyHCZGJYZEMJGACZ-UHFFFAOYSA-N
XLogP0.82
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dimethylimidazol-4-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(1,2-dimethylimidazol-4-yl)-3-oxopropanenitrile (CID 155292840) is 3-(1,2-dimethylimidazol-4-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(1,2-dimethylimidazol-4-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(1,2-dimethylimidazol-4-yl)-3-oxopropanenitrile is Cc1nc(C(=O)CC#N)cn1C.
What is the InChIKey of 3-(1,2-dimethylimidazol-4-yl)-3-oxopropanenitrile?
The InChIKey is HCZGJYZEMJGACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O/c1-6-10-7(5-11(6)2)8(12)3-4-9/h5H,3H2,1-2H3.
What are the key properties of 3-(1,2-dimethylimidazol-4-yl)-3-oxopropanenitrile?
3-(1,2-dimethylimidazol-4-yl)-3-oxopropanenitrile has a molecular weight of 163.18 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dimethylimidazol-4-yl)-3-oxopropanenitrile is sourced from PubChem (CID 155292840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).