4,5-dihydroimidazol-1-ium-1,1-dicarboxylic acid

C5H7N2O4+ — CID 57283413

IUPAC4,5-dihydroimidazol-1-ium-1,1-dicarboxylic acid
SMILESO=C(O)[N+]1(C(=O)O)C=NCC1
InChIInChI=1S/C5H6N2O4/c8-4(9)7(5(10)11)2-1-6-3-7/h3H,1-2H2,(H-,8,9,10,11)/p+1
InChIKeyXHYQEDUCQXLVLU-UHFFFAOYSA-O
MW159.12 g/mol
LogP0.20
Rot. Bonds

About 4,5-dihydroimidazol-1-ium-1,1-dicarboxylic acid

4,5-dihydroimidazol-1-ium-1,1-dicarboxylic acid (PubChem CID 57283413) has the molecular formula C5H7N2O4+ and a molecular weight of 159.12 g/mol. Its IUPAC name is 4,5-dihydroimidazol-1-ium-1,1-dicarboxylic acid.

Molecular Properties

Compound Name4,5-dihydroimidazol-1-ium-1,1-dicarboxylic acid
PubChem CID57283413
Molecular FormulaC5H7N2O4+
Molecular Weight159.12 g/mol
Exact Mass159.04
IUPAC Name4,5-dihydroimidazol-1-ium-1,1-dicarboxylic acid
SMILESO=C(O)[N+]1(C(=O)O)C=NCC1
InChIInChI=1S/C5H6N2O4/c8-4(9)7(5(10)11)2-1-6-3-7/h3H,1-2H2,(H-,8,9,10,11)/p+1
InChIKeyXHYQEDUCQXLVLU-UHFFFAOYSA-O
XLogP0.20
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.12
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroimidazol-1-ium-1,1-dicarboxylic acid?
The IUPAC name of 4,5-dihydroimidazol-1-ium-1,1-dicarboxylic acid (CID 57283413) is 4,5-dihydroimidazol-1-ium-1,1-dicarboxylic acid.
What is the SMILES notation for 4,5-dihydroimidazol-1-ium-1,1-dicarboxylic acid?
The canonical SMILES for 4,5-dihydroimidazol-1-ium-1,1-dicarboxylic acid is O=C(O)[N+]1(C(=O)O)C=NCC1.
What is the InChIKey of 4,5-dihydroimidazol-1-ium-1,1-dicarboxylic acid?
The InChIKey is XHYQEDUCQXLVLU-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H6N2O4/c8-4(9)7(5(10)11)2-1-6-3-7/h3H,1-2H2,(H-,8,9,10,11)/p+1.
What are the key properties of 4,5-dihydroimidazol-1-ium-1,1-dicarboxylic acid?
4,5-dihydroimidazol-1-ium-1,1-dicarboxylic acid has a molecular weight of 159.12 g/mol, XLogP of 0.20, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroimidazol-1-ium-1,1-dicarboxylic acid is sourced from PubChem (CID 57283413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).