1-ethyl-3-methylimidazol-3-ium;phenyl carbonate

C13H16N2O3 — CID 139846060

IUPAC1-ethyl-3-methylimidazol-3-ium;phenyl carbonate
SMILESCCn1cc[n+](C)c1.O=C([O-])Oc1ccccc1
InChIInChI=1S/C7H6O3.C6H11N2/c8-7(9)10-6-4-2-1-3-5-6;1-3-8-5-4-7(2)6-8/h1-5H,(H,8,9);4-6H,3H2,1-2H3/q;+1/p-1
InChIKeyVQCQHUZMENCJRH-UHFFFAOYSA-M
MW248.28 g/mol
LogP0.74
Rot. Bonds2

About 1-ethyl-3-methylimidazol-3-ium;phenyl carbonate

1-ethyl-3-methylimidazol-3-ium;phenyl carbonate (PubChem CID 139846060) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-ethyl-3-methylimidazol-3-ium;phenyl carbonate.

Molecular Properties

Compound Name1-ethyl-3-methylimidazol-3-ium;phenyl carbonate
PubChem CID139846060
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name1-ethyl-3-methylimidazol-3-ium;phenyl carbonate
SMILESCCn1cc[n+](C)c1.O=C([O-])Oc1ccccc1
InChIInChI=1S/C7H6O3.C6H11N2/c8-7(9)10-6-4-2-1-3-5-6;1-3-8-5-4-7(2)6-8/h1-5H,(H,8,9);4-6H,3H2,1-2H3/q;+1/p-1
InChIKeyVQCQHUZMENCJRH-UHFFFAOYSA-M
XLogP0.74
TPSA58.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methylimidazol-3-ium;phenyl carbonate?
The IUPAC name of 1-ethyl-3-methylimidazol-3-ium;phenyl carbonate (CID 139846060) is 1-ethyl-3-methylimidazol-3-ium;phenyl carbonate.
What is the SMILES notation for 1-ethyl-3-methylimidazol-3-ium;phenyl carbonate?
The canonical SMILES for 1-ethyl-3-methylimidazol-3-ium;phenyl carbonate is CCn1cc[n+](C)c1.O=C([O-])Oc1ccccc1.
What is the InChIKey of 1-ethyl-3-methylimidazol-3-ium;phenyl carbonate?
The InChIKey is VQCQHUZMENCJRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6O3.C6H11N2/c8-7(9)10-6-4-2-1-3-5-6;1-3-8-5-4-7(2)6-8/h1-5H,(H,8,9);4-6H,3H2,1-2H3/q;+1/p-1.
What are the key properties of 1-ethyl-3-methylimidazol-3-ium;phenyl carbonate?
1-ethyl-3-methylimidazol-3-ium;phenyl carbonate has a molecular weight of 248.28 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methylimidazol-3-ium;phenyl carbonate is sourced from PubChem (CID 139846060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).