2-(4,5-dicyanoimidazol-1-yl)ethyl acetate

C9H8N4O2 — CID 10965611

IUPAC2-(4,5-dicyanoimidazol-1-yl)ethyl acetate
SMILESCC(=O)OCCn1cnc(C#N)c1C#N
InChIInChI=1S/C9H8N4O2/c1-7(14)15-3-2-13-6-12-8(4-10)9(13)5-11/h6H,2-3H2,1H3
InChIKeyMDBVOPSUPJZXFJ-UHFFFAOYSA-N
MW204.19 g/mol
LogP0.19
Rot. Bonds3

About 2-(4,5-dicyanoimidazol-1-yl)ethyl acetate

2-(4,5-dicyanoimidazol-1-yl)ethyl acetate (PubChem CID 10965611) has the molecular formula C9H8N4O2 and a molecular weight of 204.19 g/mol. Its IUPAC name is 2-(4,5-dicyanoimidazol-1-yl)ethyl acetate.

Molecular Properties

Compound Name2-(4,5-dicyanoimidazol-1-yl)ethyl acetate
PubChem CID10965611
Molecular FormulaC9H8N4O2
Molecular Weight204.19 g/mol
Exact Mass204.06
IUPAC Name2-(4,5-dicyanoimidazol-1-yl)ethyl acetate
SMILESCC(=O)OCCn1cnc(C#N)c1C#N
InChIInChI=1S/C9H8N4O2/c1-7(14)15-3-2-13-6-12-8(4-10)9(13)5-11/h6H,2-3H2,1H3
InChIKeyMDBVOPSUPJZXFJ-UHFFFAOYSA-N
XLogP0.19
TPSA91.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dicyanoimidazol-1-yl)ethyl acetate?
The IUPAC name of 2-(4,5-dicyanoimidazol-1-yl)ethyl acetate (CID 10965611) is 2-(4,5-dicyanoimidazol-1-yl)ethyl acetate.
What is the SMILES notation for 2-(4,5-dicyanoimidazol-1-yl)ethyl acetate?
The canonical SMILES for 2-(4,5-dicyanoimidazol-1-yl)ethyl acetate is CC(=O)OCCn1cnc(C#N)c1C#N.
What is the InChIKey of 2-(4,5-dicyanoimidazol-1-yl)ethyl acetate?
The InChIKey is MDBVOPSUPJZXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2/c1-7(14)15-3-2-13-6-12-8(4-10)9(13)5-11/h6H,2-3H2,1H3.
What are the key properties of 2-(4,5-dicyanoimidazol-1-yl)ethyl acetate?
2-(4,5-dicyanoimidazol-1-yl)ethyl acetate has a molecular weight of 204.19 g/mol, XLogP of 0.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dicyanoimidazol-1-yl)ethyl acetate is sourced from PubChem (CID 10965611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).