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

C10H10N4O3 — CID 3006672

IUPAC2-[(4,5-dicyanoimidazol-1-yl)methoxy]ethyl acetate
SMILESCC(=O)OCCOCn1cnc(C#N)c1C#N
InChIInChI=1S/C10H10N4O3/c1-8(15)17-3-2-16-7-14-6-13-9(4-11)10(14)5-12/h6H,2-3,7H2,1H3
InChIKeyIUGLKLHPTDLHIS-UHFFFAOYSA-N
MW234.21 g/mol
LogP0.16
Rot. Bonds5

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

2-[(4,5-dicyanoimidazol-1-yl)methoxy]ethyl acetate (PubChem CID 3006672) has the molecular formula C10H10N4O3 and a molecular weight of 234.21 g/mol. Its IUPAC name is 2-[(4,5-dicyanoimidazol-1-yl)methoxy]ethyl acetate.

Molecular Properties

Compound Name2-[(4,5-dicyanoimidazol-1-yl)methoxy]ethyl acetate
PubChem CID3006672
Molecular FormulaC10H10N4O3
Molecular Weight234.21 g/mol
Exact Mass234.08
IUPAC Name2-[(4,5-dicyanoimidazol-1-yl)methoxy]ethyl acetate
SMILESCC(=O)OCCOCn1cnc(C#N)c1C#N
InChIInChI=1S/C10H10N4O3/c1-8(15)17-3-2-16-7-14-6-13-9(4-11)10(14)5-12/h6H,2-3,7H2,1H3
InChIKeyIUGLKLHPTDLHIS-UHFFFAOYSA-N
XLogP0.16
TPSA100.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dicyanoimidazol-1-yl)methoxy]ethyl acetate?
The IUPAC name of 2-[(4,5-dicyanoimidazol-1-yl)methoxy]ethyl acetate (CID 3006672) is 2-[(4,5-dicyanoimidazol-1-yl)methoxy]ethyl acetate.
What is the SMILES notation for 2-[(4,5-dicyanoimidazol-1-yl)methoxy]ethyl acetate?
The canonical SMILES for 2-[(4,5-dicyanoimidazol-1-yl)methoxy]ethyl acetate is CC(=O)OCCOCn1cnc(C#N)c1C#N.
What is the InChIKey of 2-[(4,5-dicyanoimidazol-1-yl)methoxy]ethyl acetate?
The InChIKey is IUGLKLHPTDLHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3/c1-8(15)17-3-2-16-7-14-6-13-9(4-11)10(14)5-12/h6H,2-3,7H2,1H3.
What are the key properties of 2-[(4,5-dicyanoimidazol-1-yl)methoxy]ethyl acetate?
2-[(4,5-dicyanoimidazol-1-yl)methoxy]ethyl acetate has a molecular weight of 234.21 g/mol, XLogP of 0.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dicyanoimidazol-1-yl)methoxy]ethyl acetate is sourced from PubChem (CID 3006672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).