2-(hydroxymethyl)-3-methylimidazole-4-carboxylic acid

C6H8N2O3 — CID 117188464

IUPAC2-(hydroxymethyl)-3-methylimidazole-4-carboxylic acid
SMILESCn1c(C(=O)O)cnc1CO
InChIInChI=1S/C6H8N2O3/c1-8-4(6(10)11)2-7-5(8)3-9/h2,9H,3H2,1H3,(H,10,11)
InChIKeySSCCFEBOIBQNIR-UHFFFAOYSA-N
MW156.14 g/mol
LogP-0.39
Rot. Bonds2

About 2-(hydroxymethyl)-3-methylimidazole-4-carboxylic acid

2-(hydroxymethyl)-3-methylimidazole-4-carboxylic acid (PubChem CID 117188464) has the molecular formula C6H8N2O3 and a molecular weight of 156.14 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-3-methylimidazole-4-carboxylic acid
PubChem CID117188464
Molecular FormulaC6H8N2O3
Molecular Weight156.14 g/mol
Exact Mass156.05
IUPAC Name2-(hydroxymethyl)-3-methylimidazole-4-carboxylic acid
SMILESCn1c(C(=O)O)cnc1CO
InChIInChI=1S/C6H8N2O3/c1-8-4(6(10)11)2-7-5(8)3-9/h2,9H,3H2,1H3,(H,10,11)
InChIKeySSCCFEBOIBQNIR-UHFFFAOYSA-N
XLogP-0.39
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3-methylimidazole-4-carboxylic acid?
The IUPAC name of 2-(hydroxymethyl)-3-methylimidazole-4-carboxylic acid (CID 117188464) is 2-(hydroxymethyl)-3-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-(hydroxymethyl)-3-methylimidazole-4-carboxylic acid?
The canonical SMILES for 2-(hydroxymethyl)-3-methylimidazole-4-carboxylic acid is Cn1c(C(=O)O)cnc1CO.
What is the InChIKey of 2-(hydroxymethyl)-3-methylimidazole-4-carboxylic acid?
The InChIKey is SSCCFEBOIBQNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3/c1-8-4(6(10)11)2-7-5(8)3-9/h2,9H,3H2,1H3,(H,10,11).
What are the key properties of 2-(hydroxymethyl)-3-methylimidazole-4-carboxylic acid?
2-(hydroxymethyl)-3-methylimidazole-4-carboxylic acid has a molecular weight of 156.14 g/mol, XLogP of -0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 117188464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).