4,5-dihydroimidazole-1,2-dicarboxylic acid

C5H6N2O4 — CID 23209022

IUPAC4,5-dihydroimidazole-1,2-dicarboxylic acid
SMILESO=C(O)C1=NCCN1C(=O)O
InChIInChI=1S/C5H6N2O4/c8-4(9)3-6-1-2-7(3)5(10)11/h1-2H2,(H,8,9)(H,10,11)
InChIKeyDPOBUCLARGMSSC-UHFFFAOYSA-N
MW158.11 g/mol
LogP-0.54
Rot. Bonds1

About 4,5-dihydroimidazole-1,2-dicarboxylic acid

4,5-dihydroimidazole-1,2-dicarboxylic acid (PubChem CID 23209022) has the molecular formula C5H6N2O4 and a molecular weight of 158.11 g/mol. Its IUPAC name is 4,5-dihydroimidazole-1,2-dicarboxylic acid.

Molecular Properties

Compound Name4,5-dihydroimidazole-1,2-dicarboxylic acid
PubChem CID23209022
Molecular FormulaC5H6N2O4
Molecular Weight158.11 g/mol
Exact Mass158.03
IUPAC Name4,5-dihydroimidazole-1,2-dicarboxylic acid
SMILESO=C(O)C1=NCCN1C(=O)O
InChIInChI=1S/C5H6N2O4/c8-4(9)3-6-1-2-7(3)5(10)11/h1-2H2,(H,8,9)(H,10,11)
InChIKeyDPOBUCLARGMSSC-UHFFFAOYSA-N
XLogP-0.54
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.11
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroimidazole-1,2-dicarboxylic acid?
The IUPAC name of 4,5-dihydroimidazole-1,2-dicarboxylic acid (CID 23209022) is 4,5-dihydroimidazole-1,2-dicarboxylic acid.
What is the SMILES notation for 4,5-dihydroimidazole-1,2-dicarboxylic acid?
The canonical SMILES for 4,5-dihydroimidazole-1,2-dicarboxylic acid is O=C(O)C1=NCCN1C(=O)O.
What is the InChIKey of 4,5-dihydroimidazole-1,2-dicarboxylic acid?
The InChIKey is DPOBUCLARGMSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O4/c8-4(9)3-6-1-2-7(3)5(10)11/h1-2H2,(H,8,9)(H,10,11).
What are the key properties of 4,5-dihydroimidazole-1,2-dicarboxylic acid?
4,5-dihydroimidazole-1,2-dicarboxylic acid has a molecular weight of 158.11 g/mol, XLogP of -0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroimidazole-1,2-dicarboxylic acid is sourced from PubChem (CID 23209022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).