1-(1-carboxyethyl)imidazole-2-carboxylic acid

C7H8N2O4 — CID 150583843

IUPAC1-(1-carboxyethyl)imidazole-2-carboxylic acid
SMILESCC(C(=O)O)n1ccnc1C(=O)O
InChIInChI=1S/C7H8N2O4/c1-4(6(10)11)9-3-2-8-5(9)7(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyIOKINLUKJTWGLO-UHFFFAOYSA-N
MW184.15 g/mol
LogP0.23
Rot. Bonds3

About 1-(1-carboxyethyl)imidazole-2-carboxylic acid

1-(1-carboxyethyl)imidazole-2-carboxylic acid (PubChem CID 150583843) has the molecular formula C7H8N2O4 and a molecular weight of 184.15 g/mol. Its IUPAC name is 1-(1-carboxyethyl)imidazole-2-carboxylic acid.

Molecular Properties

Compound Name1-(1-carboxyethyl)imidazole-2-carboxylic acid
PubChem CID150583843
Molecular FormulaC7H8N2O4
Molecular Weight184.15 g/mol
Exact Mass184.05
IUPAC Name1-(1-carboxyethyl)imidazole-2-carboxylic acid
SMILESCC(C(=O)O)n1ccnc1C(=O)O
InChIInChI=1S/C7H8N2O4/c1-4(6(10)11)9-3-2-8-5(9)7(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyIOKINLUKJTWGLO-UHFFFAOYSA-N
XLogP0.23
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-carboxyethyl)imidazole-2-carboxylic acid?
The IUPAC name of 1-(1-carboxyethyl)imidazole-2-carboxylic acid (CID 150583843) is 1-(1-carboxyethyl)imidazole-2-carboxylic acid.
What is the SMILES notation for 1-(1-carboxyethyl)imidazole-2-carboxylic acid?
The canonical SMILES for 1-(1-carboxyethyl)imidazole-2-carboxylic acid is CC(C(=O)O)n1ccnc1C(=O)O.
What is the InChIKey of 1-(1-carboxyethyl)imidazole-2-carboxylic acid?
The InChIKey is IOKINLUKJTWGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4/c1-4(6(10)11)9-3-2-8-5(9)7(12)13/h2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 1-(1-carboxyethyl)imidazole-2-carboxylic acid?
1-(1-carboxyethyl)imidazole-2-carboxylic acid has a molecular weight of 184.15 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-carboxyethyl)imidazole-2-carboxylic acid is sourced from PubChem (CID 150583843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).