1-(2-hydroxyethyl)imidazole-4,5-dicarboxylic acid

C7H8N2O5 — CID 3006669

IUPAC1-(2-hydroxyethyl)imidazole-4,5-dicarboxylic acid
SMILESO=C(O)c1ncn(CCO)c1C(=O)O
InChIInChI=1S/C7H8N2O5/c10-2-1-9-3-8-4(6(11)12)5(9)7(13)14/h3,10H,1-2H2,(H,11,12)(H,13,14)
InChIKeySIKCGWVVKKUGCS-UHFFFAOYSA-N
MW200.15 g/mol
LogP-0.73
Rot. Bonds4

About 1-(2-hydroxyethyl)imidazole-4,5-dicarboxylic acid

1-(2-hydroxyethyl)imidazole-4,5-dicarboxylic acid (PubChem CID 3006669) has the molecular formula C7H8N2O5 and a molecular weight of 200.15 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)imidazole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxyethyl)imidazole-4,5-dicarboxylic acid
PubChem CID3006669
Molecular FormulaC7H8N2O5
Molecular Weight200.15 g/mol
Exact Mass200.04
IUPAC Name1-(2-hydroxyethyl)imidazole-4,5-dicarboxylic acid
SMILESO=C(O)c1ncn(CCO)c1C(=O)O
InChIInChI=1S/C7H8N2O5/c10-2-1-9-3-8-4(6(11)12)5(9)7(13)14/h3,10H,1-2H2,(H,11,12)(H,13,14)
InChIKeySIKCGWVVKKUGCS-UHFFFAOYSA-N
XLogP-0.73
TPSA112.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)imidazole-4,5-dicarboxylic acid?
The IUPAC name of 1-(2-hydroxyethyl)imidazole-4,5-dicarboxylic acid (CID 3006669) is 1-(2-hydroxyethyl)imidazole-4,5-dicarboxylic acid.
What is the SMILES notation for 1-(2-hydroxyethyl)imidazole-4,5-dicarboxylic acid?
The canonical SMILES for 1-(2-hydroxyethyl)imidazole-4,5-dicarboxylic acid is O=C(O)c1ncn(CCO)c1C(=O)O.
What is the InChIKey of 1-(2-hydroxyethyl)imidazole-4,5-dicarboxylic acid?
The InChIKey is SIKCGWVVKKUGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O5/c10-2-1-9-3-8-4(6(11)12)5(9)7(13)14/h3,10H,1-2H2,(H,11,12)(H,13,14).
What are the key properties of 1-(2-hydroxyethyl)imidazole-4,5-dicarboxylic acid?
1-(2-hydroxyethyl)imidazole-4,5-dicarboxylic acid has a molecular weight of 200.15 g/mol, XLogP of -0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)imidazole-4,5-dicarboxylic acid is sourced from PubChem (CID 3006669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).