1-ethenyl-3-methylimidazol-3-ium;methyl carbonate

C8H12N2O3 — CID 57369985

IUPAC1-ethenyl-3-methylimidazol-3-ium;methyl carbonate
SMILESC=Cn1cc[n+](C)c1.COC(=O)[O-]
InChIInChI=1S/C6H9N2.C2H4O3/c1-3-8-5-4-7(2)6-8;1-5-2(3)4/h3-6H,1H2,2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyDSEJIRBKMKKBNB-UHFFFAOYSA-M
MW184.19 g/mol
LogP-0.61
Rot. Bonds1

About 1-ethenyl-3-methylimidazol-3-ium;methyl carbonate

1-ethenyl-3-methylimidazol-3-ium;methyl carbonate (PubChem CID 57369985) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 1-ethenyl-3-methylimidazol-3-ium;methyl carbonate.

Molecular Properties

Compound Name1-ethenyl-3-methylimidazol-3-ium;methyl carbonate
PubChem CID57369985
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name1-ethenyl-3-methylimidazol-3-ium;methyl carbonate
SMILESC=Cn1cc[n+](C)c1.COC(=O)[O-]
InChIInChI=1S/C6H9N2.C2H4O3/c1-3-8-5-4-7(2)6-8;1-5-2(3)4/h3-6H,1H2,2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyDSEJIRBKMKKBNB-UHFFFAOYSA-M
XLogP-0.61
TPSA58.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-3-methylimidazol-3-ium;methyl carbonate?
The IUPAC name of 1-ethenyl-3-methylimidazol-3-ium;methyl carbonate (CID 57369985) is 1-ethenyl-3-methylimidazol-3-ium;methyl carbonate.
What is the SMILES notation for 1-ethenyl-3-methylimidazol-3-ium;methyl carbonate?
The canonical SMILES for 1-ethenyl-3-methylimidazol-3-ium;methyl carbonate is C=Cn1cc[n+](C)c1.COC(=O)[O-].
What is the InChIKey of 1-ethenyl-3-methylimidazol-3-ium;methyl carbonate?
The InChIKey is DSEJIRBKMKKBNB-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H9N2.C2H4O3/c1-3-8-5-4-7(2)6-8;1-5-2(3)4/h3-6H,1H2,2H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 1-ethenyl-3-methylimidazol-3-ium;methyl carbonate?
1-ethenyl-3-methylimidazol-3-ium;methyl carbonate has a molecular weight of 184.19 g/mol, XLogP of -0.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-3-methylimidazol-3-ium;methyl carbonate is sourced from PubChem (CID 57369985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).