1,3-dimethylimidazol-1-ium-2-carboxylate

C6H8N2O2 — CID 11513760

IUPAC1,3-dimethylimidazol-1-ium-2-carboxylate
SMILESCn1cc[n+](C)c1C(=O)[O-]
InChIInChI=1S/C6H8N2O2/c1-7-3-4-8(2)5(7)6(9)10/h3-4H,1-2H3
InChIKeyHESZXGSSISDCNI-UHFFFAOYSA-N
MW140.14 g/mol
LogP-1.79
Rot. Bonds1

About 1,3-dimethylimidazol-1-ium-2-carboxylate

1,3-dimethylimidazol-1-ium-2-carboxylate (PubChem CID 11513760) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is 1,3-dimethylimidazol-1-ium-2-carboxylate.

Molecular Properties

Compound Name1,3-dimethylimidazol-1-ium-2-carboxylate
PubChem CID11513760
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Name1,3-dimethylimidazol-1-ium-2-carboxylate
SMILESCn1cc[n+](C)c1C(=O)[O-]
InChIInChI=1S/C6H8N2O2/c1-7-3-4-8(2)5(7)6(9)10/h3-4H,1-2H3
InChIKeyHESZXGSSISDCNI-UHFFFAOYSA-N
XLogP-1.79
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 5-1.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,3-dimethylimidazol-1-ium-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylimidazol-1-ium-2-carboxylate?
The IUPAC name of 1,3-dimethylimidazol-1-ium-2-carboxylate (CID 11513760) is 1,3-dimethylimidazol-1-ium-2-carboxylate.
What is the SMILES notation for 1,3-dimethylimidazol-1-ium-2-carboxylate?
The canonical SMILES for 1,3-dimethylimidazol-1-ium-2-carboxylate is Cn1cc[n+](C)c1C(=O)[O-].
What is the InChIKey of 1,3-dimethylimidazol-1-ium-2-carboxylate?
The InChIKey is HESZXGSSISDCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2/c1-7-3-4-8(2)5(7)6(9)10/h3-4H,1-2H3.
What are the key properties of 1,3-dimethylimidazol-1-ium-2-carboxylate?
1,3-dimethylimidazol-1-ium-2-carboxylate has a molecular weight of 140.14 g/mol, XLogP of -1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylimidazol-1-ium-2-carboxylate is sourced from PubChem (CID 11513760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).