1-carboxy-4,5-dihydroimidazol-1-ium-1-carboxylate

C5H6N2O4 — CID 67189611

IUPAC1-carboxy-4,5-dihydroimidazol-1-ium-1-carboxylate
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)
InChIKeyXHYQEDUCQXLVLU-UHFFFAOYSA-N
MW158.11 g/mol
LogP-1.13
Rot. Bonds

About 1-carboxy-4,5-dihydroimidazol-1-ium-1-carboxylate

1-carboxy-4,5-dihydroimidazol-1-ium-1-carboxylate (PubChem CID 67189611) has the molecular formula C5H6N2O4 and a molecular weight of 158.11 g/mol. Its IUPAC name is 1-carboxy-4,5-dihydroimidazol-1-ium-1-carboxylate.

Molecular Properties

Compound Name1-carboxy-4,5-dihydroimidazol-1-ium-1-carboxylate
PubChem CID67189611
Molecular FormulaC5H6N2O4
Molecular Weight158.11 g/mol
Exact Mass158.03
IUPAC Name1-carboxy-4,5-dihydroimidazol-1-ium-1-carboxylate
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)
InChIKeyXHYQEDUCQXLVLU-UHFFFAOYSA-N
XLogP-1.13
TPSA89.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.11
LogP ≤ 5-1.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-carboxy-4,5-dihydroimidazol-1-ium-1-carboxylate?
The IUPAC name of 1-carboxy-4,5-dihydroimidazol-1-ium-1-carboxylate (CID 67189611) is 1-carboxy-4,5-dihydroimidazol-1-ium-1-carboxylate.
What is the SMILES notation for 1-carboxy-4,5-dihydroimidazol-1-ium-1-carboxylate?
The canonical SMILES for 1-carboxy-4,5-dihydroimidazol-1-ium-1-carboxylate is O=C([O-])[N+]1(C(=O)O)C=NCC1.
What is the InChIKey of 1-carboxy-4,5-dihydroimidazol-1-ium-1-carboxylate?
The InChIKey is XHYQEDUCQXLVLU-UHFFFAOYSA-N. 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).
What are the key properties of 1-carboxy-4,5-dihydroimidazol-1-ium-1-carboxylate?
1-carboxy-4,5-dihydroimidazol-1-ium-1-carboxylate has a molecular weight of 158.11 g/mol, XLogP of -1.13, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carboxy-4,5-dihydroimidazol-1-ium-1-carboxylate is sourced from PubChem (CID 67189611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).