4,5-dihydro-1H-imidazole-2,5-dicarboxylic acid

C5H6N2O4 — CID 21453049

IUPAC4,5-dihydro-1H-imidazole-2,5-dicarboxylic acid
SMILESO=C(O)C1=NCC(C(=O)O)N1
InChIInChI=1S/C5H6N2O4/c8-4(9)2-1-6-3(7-2)5(10)11/h2H,1H2,(H,6,7)(H,8,9)(H,10,11)
InChIKeySORCTGBMHGZEPN-UHFFFAOYSA-N
MW158.11 g/mol
LogP-1.47
Rot. Bonds2

About 4,5-dihydro-1H-imidazole-2,5-dicarboxylic acid

4,5-dihydro-1H-imidazole-2,5-dicarboxylic acid (PubChem CID 21453049) has the molecular formula C5H6N2O4 and a molecular weight of 158.11 g/mol. Its IUPAC name is 4,5-dihydro-1H-imidazole-2,5-dicarboxylic acid.

Molecular Properties

Compound Name4,5-dihydro-1H-imidazole-2,5-dicarboxylic acid
PubChem CID21453049
Molecular FormulaC5H6N2O4
Molecular Weight158.11 g/mol
Exact Mass158.03
IUPAC Name4,5-dihydro-1H-imidazole-2,5-dicarboxylic acid
SMILESO=C(O)C1=NCC(C(=O)O)N1
InChIInChI=1S/C5H6N2O4/c8-4(9)2-1-6-3(7-2)5(10)11/h2H,1H2,(H,6,7)(H,8,9)(H,10,11)
InChIKeySORCTGBMHGZEPN-UHFFFAOYSA-N
XLogP-1.47
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.11
LogP ≤ 5-1.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-1H-imidazole-2,5-dicarboxylic acid?
The IUPAC name of 4,5-dihydro-1H-imidazole-2,5-dicarboxylic acid (CID 21453049) is 4,5-dihydro-1H-imidazole-2,5-dicarboxylic acid.
What is the SMILES notation for 4,5-dihydro-1H-imidazole-2,5-dicarboxylic acid?
The canonical SMILES for 4,5-dihydro-1H-imidazole-2,5-dicarboxylic acid is O=C(O)C1=NCC(C(=O)O)N1.
What is the InChIKey of 4,5-dihydro-1H-imidazole-2,5-dicarboxylic acid?
The InChIKey is SORCTGBMHGZEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O4/c8-4(9)2-1-6-3(7-2)5(10)11/h2H,1H2,(H,6,7)(H,8,9)(H,10,11).
What are the key properties of 4,5-dihydro-1H-imidazole-2,5-dicarboxylic acid?
4,5-dihydro-1H-imidazole-2,5-dicarboxylic acid has a molecular weight of 158.11 g/mol, XLogP of -1.47, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1H-imidazole-2,5-dicarboxylic acid is sourced from PubChem (CID 21453049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).