2-carboxyphenolate;1-ethyl-3-methylimidazol-3-ium

C13H16N2O3 — CID 127036649

IUPAC2-carboxyphenolate;1-ethyl-3-methylimidazol-3-ium
SMILESCCn1cc[n+](C)c1.O=C(O)c1ccccc1[O-]
InChIInChI=1S/C7H6O3.C6H11N2/c8-6-4-2-1-3-5(6)7(9)10;1-3-8-5-4-7(2)6-8/h1-4,8H,(H,9,10);4-6H,3H2,1-2H3/q;+1/p-1
InChIKeyVJPVMNOPCPAQLC-UHFFFAOYSA-M
MW248.28 g/mol
LogP0.79
Rot. Bonds2

About 2-carboxyphenolate;1-ethyl-3-methylimidazol-3-ium

2-carboxyphenolate;1-ethyl-3-methylimidazol-3-ium (PubChem CID 127036649) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-carboxyphenolate;1-ethyl-3-methylimidazol-3-ium.

Molecular Properties

Compound Name2-carboxyphenolate;1-ethyl-3-methylimidazol-3-ium
PubChem CID127036649
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-carboxyphenolate;1-ethyl-3-methylimidazol-3-ium
SMILESCCn1cc[n+](C)c1.O=C(O)c1ccccc1[O-]
InChIInChI=1S/C7H6O3.C6H11N2/c8-6-4-2-1-3-5(6)7(9)10;1-3-8-5-4-7(2)6-8/h1-4,8H,(H,9,10);4-6H,3H2,1-2H3/q;+1/p-1
InChIKeyVJPVMNOPCPAQLC-UHFFFAOYSA-M
XLogP0.79
TPSA69.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-carboxyphenolate;1-ethyl-3-methylimidazol-3-ium?
The IUPAC name of 2-carboxyphenolate;1-ethyl-3-methylimidazol-3-ium (CID 127036649) is 2-carboxyphenolate;1-ethyl-3-methylimidazol-3-ium.
What is the SMILES notation for 2-carboxyphenolate;1-ethyl-3-methylimidazol-3-ium?
The canonical SMILES for 2-carboxyphenolate;1-ethyl-3-methylimidazol-3-ium is CCn1cc[n+](C)c1.O=C(O)c1ccccc1[O-].
What is the InChIKey of 2-carboxyphenolate;1-ethyl-3-methylimidazol-3-ium?
The InChIKey is VJPVMNOPCPAQLC-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6O3.C6H11N2/c8-6-4-2-1-3-5(6)7(9)10;1-3-8-5-4-7(2)6-8/h1-4,8H,(H,9,10);4-6H,3H2,1-2H3/q;+1/p-1.
What are the key properties of 2-carboxyphenolate;1-ethyl-3-methylimidazol-3-ium?
2-carboxyphenolate;1-ethyl-3-methylimidazol-3-ium has a molecular weight of 248.28 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyphenolate;1-ethyl-3-methylimidazol-3-ium is sourced from PubChem (CID 127036649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).