5-(dihydroxymethyl)-2-oxo-1H-imidazole-3-carboxylic acid

C5H6N2O5 — CID 91241129

IUPAC5-(dihydroxymethyl)-2-oxo-1H-imidazole-3-carboxylic acid
SMILESO=C(O)n1cc(C(O)O)[nH]c1=O
InChIInChI=1S/C5H6N2O5/c8-3(9)2-1-7(5(11)12)4(10)6-2/h1,3,8-9H,(H,6,10)(H,11,12)
InChIKeyLLZOGZWZPQHKRF-UHFFFAOYSA-N
MW174.11 g/mol
LogP-1.31
Rot. Bonds1

About 5-(dihydroxymethyl)-2-oxo-1H-imidazole-3-carboxylic acid

5-(dihydroxymethyl)-2-oxo-1H-imidazole-3-carboxylic acid (PubChem CID 91241129) has the molecular formula C5H6N2O5 and a molecular weight of 174.11 g/mol. Its IUPAC name is 5-(dihydroxymethyl)-2-oxo-1H-imidazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(dihydroxymethyl)-2-oxo-1H-imidazole-3-carboxylic acid
PubChem CID91241129
Molecular FormulaC5H6N2O5
Molecular Weight174.11 g/mol
Exact Mass174.03
IUPAC Name5-(dihydroxymethyl)-2-oxo-1H-imidazole-3-carboxylic acid
SMILESO=C(O)n1cc(C(O)O)[nH]c1=O
InChIInChI=1S/C5H6N2O5/c8-3(9)2-1-7(5(11)12)4(10)6-2/h1,3,8-9H,(H,6,10)(H,11,12)
InChIKeyLLZOGZWZPQHKRF-UHFFFAOYSA-N
XLogP-1.31
TPSA115.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.11
LogP ≤ 5-1.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(dihydroxymethyl)-2-oxo-1H-imidazole-3-carboxylic acid?
The IUPAC name of 5-(dihydroxymethyl)-2-oxo-1H-imidazole-3-carboxylic acid (CID 91241129) is 5-(dihydroxymethyl)-2-oxo-1H-imidazole-3-carboxylic acid.
What is the SMILES notation for 5-(dihydroxymethyl)-2-oxo-1H-imidazole-3-carboxylic acid?
The canonical SMILES for 5-(dihydroxymethyl)-2-oxo-1H-imidazole-3-carboxylic acid is O=C(O)n1cc(C(O)O)[nH]c1=O.
What is the InChIKey of 5-(dihydroxymethyl)-2-oxo-1H-imidazole-3-carboxylic acid?
The InChIKey is LLZOGZWZPQHKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O5/c8-3(9)2-1-7(5(11)12)4(10)6-2/h1,3,8-9H,(H,6,10)(H,11,12).
What are the key properties of 5-(dihydroxymethyl)-2-oxo-1H-imidazole-3-carboxylic acid?
5-(dihydroxymethyl)-2-oxo-1H-imidazole-3-carboxylic acid has a molecular weight of 174.11 g/mol, XLogP of -1.31, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dihydroxymethyl)-2-oxo-1H-imidazole-3-carboxylic acid is sourced from PubChem (CID 91241129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).