(4,5-dicyano-3-ethyl-2-methylimidazol-1-ium-1-yl)methyl formate

C10H11N4O2+ — CID 89309251

IUPAC(4,5-dicyano-3-ethyl-2-methylimidazol-1-ium-1-yl)methyl formate
SMILESCCn1c(C#N)c(C#N)[n+](COC=O)c1C
InChIInChI=1S/C10H11N4O2/c1-3-13-8(2)14(6-16-7-15)10(5-12)9(13)4-11/h7H,3,6H2,1-2H3/q+1
InChIKeyGMPKBWMODDLFLL-UHFFFAOYSA-N
MW219.22 g/mol
LogP-0.02
Rot. Bonds4

About (4,5-dicyano-3-ethyl-2-methylimidazol-1-ium-1-yl)methyl formate

(4,5-dicyano-3-ethyl-2-methylimidazol-1-ium-1-yl)methyl formate (PubChem CID 89309251) has the molecular formula C10H11N4O2+ and a molecular weight of 219.22 g/mol. Its IUPAC name is (4,5-dicyano-3-ethyl-2-methylimidazol-1-ium-1-yl)methyl formate.

Molecular Properties

Compound Name(4,5-dicyano-3-ethyl-2-methylimidazol-1-ium-1-yl)methyl formate
PubChem CID89309251
Molecular FormulaC10H11N4O2+
Molecular Weight219.22 g/mol
Exact Mass219.09
IUPAC Name(4,5-dicyano-3-ethyl-2-methylimidazol-1-ium-1-yl)methyl formate
SMILESCCn1c(C#N)c(C#N)[n+](COC=O)c1C
InChIInChI=1S/C10H11N4O2/c1-3-13-8(2)14(6-16-7-15)10(5-12)9(13)4-11/h7H,3,6H2,1-2H3/q+1
InChIKeyGMPKBWMODDLFLL-UHFFFAOYSA-N
XLogP-0.02
TPSA82.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,5-dicyano-3-ethyl-2-methylimidazol-1-ium-1-yl)methyl formate?
The IUPAC name of (4,5-dicyano-3-ethyl-2-methylimidazol-1-ium-1-yl)methyl formate (CID 89309251) is (4,5-dicyano-3-ethyl-2-methylimidazol-1-ium-1-yl)methyl formate.
What is the SMILES notation for (4,5-dicyano-3-ethyl-2-methylimidazol-1-ium-1-yl)methyl formate?
The canonical SMILES for (4,5-dicyano-3-ethyl-2-methylimidazol-1-ium-1-yl)methyl formate is CCn1c(C#N)c(C#N)[n+](COC=O)c1C.
What is the InChIKey of (4,5-dicyano-3-ethyl-2-methylimidazol-1-ium-1-yl)methyl formate?
The InChIKey is GMPKBWMODDLFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N4O2/c1-3-13-8(2)14(6-16-7-15)10(5-12)9(13)4-11/h7H,3,6H2,1-2H3/q+1.
What are the key properties of (4,5-dicyano-3-ethyl-2-methylimidazol-1-ium-1-yl)methyl formate?
(4,5-dicyano-3-ethyl-2-methylimidazol-1-ium-1-yl)methyl formate has a molecular weight of 219.22 g/mol, XLogP of -0.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dicyano-3-ethyl-2-methylimidazol-1-ium-1-yl)methyl formate is sourced from PubChem (CID 89309251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).