1,3-dimethylimidazol-1-ium-2-carboxylic acid

C6H9N2O2+ — CID 11513761

IUPAC1,3-dimethylimidazol-1-ium-2-carboxylic acid
SMILESCn1cc[n+](C)c1C(=O)O
InChIInChI=1S/C6H8N2O2/c1-7-3-4-8(2)5(7)6(9)10/h3-4H,1-2H3/p+1
InChIKeyHESZXGSSISDCNI-UHFFFAOYSA-O
MW141.15 g/mol
LogP-0.45
Rot. Bonds1

About 1,3-dimethylimidazol-1-ium-2-carboxylic acid

1,3-dimethylimidazol-1-ium-2-carboxylic acid (PubChem CID 11513761) has the molecular formula C6H9N2O2+ and a molecular weight of 141.15 g/mol. Its IUPAC name is 1,3-dimethylimidazol-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethylimidazol-1-ium-2-carboxylic acid
PubChem CID11513761
Molecular FormulaC6H9N2O2+
Molecular Weight141.15 g/mol
Exact Mass141.07
IUPAC Name1,3-dimethylimidazol-1-ium-2-carboxylic acid
SMILESCn1cc[n+](C)c1C(=O)O
InChIInChI=1S/C6H8N2O2/c1-7-3-4-8(2)5(7)6(9)10/h3-4H,1-2H3/p+1
InChIKeyHESZXGSSISDCNI-UHFFFAOYSA-O
XLogP-0.45
TPSA46.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.15
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1,3-dimethylimidazol-1-ium-2-carboxylic acid?
The IUPAC name of 1,3-dimethylimidazol-1-ium-2-carboxylic acid (CID 11513761) is 1,3-dimethylimidazol-1-ium-2-carboxylic acid.
What is the SMILES notation for 1,3-dimethylimidazol-1-ium-2-carboxylic acid?
The canonical SMILES for 1,3-dimethylimidazol-1-ium-2-carboxylic acid is Cn1cc[n+](C)c1C(=O)O.
What is the InChIKey of 1,3-dimethylimidazol-1-ium-2-carboxylic acid?
The InChIKey is HESZXGSSISDCNI-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H8N2O2/c1-7-3-4-8(2)5(7)6(9)10/h3-4H,1-2H3/p+1.
What are the key properties of 1,3-dimethylimidazol-1-ium-2-carboxylic acid?
1,3-dimethylimidazol-1-ium-2-carboxylic acid has a molecular weight of 141.15 g/mol, XLogP of -0.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylimidazol-1-ium-2-carboxylic acid is sourced from PubChem (CID 11513761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).