4-(dihydroxymethyl)imidazol-2-one

C4H4N2O3 — CID 141266084

IUPAC4-(dihydroxymethyl)imidazol-2-one
SMILESO=C1N=CC(C(O)O)=N1
InChIInChI=1S/C4H4N2O3/c7-3(8)2-1-5-4(9)6-2/h1,3,7-8H
InChIKeyWJHIZVIDKCXGAI-UHFFFAOYSA-N
MW128.09 g/mol
LogP-1.06
Rot. Bonds1

About 4-(dihydroxymethyl)imidazol-2-one

4-(dihydroxymethyl)imidazol-2-one (PubChem CID 141266084) has the molecular formula C4H4N2O3 and a molecular weight of 128.09 g/mol. Its IUPAC name is 4-(dihydroxymethyl)imidazol-2-one.

Molecular Properties

Compound Name4-(dihydroxymethyl)imidazol-2-one
PubChem CID141266084
Molecular FormulaC4H4N2O3
Molecular Weight128.09 g/mol
Exact Mass128.02
IUPAC Name4-(dihydroxymethyl)imidazol-2-one
SMILESO=C1N=CC(C(O)O)=N1
InChIInChI=1S/C4H4N2O3/c7-3(8)2-1-5-4(9)6-2/h1,3,7-8H
InChIKeyWJHIZVIDKCXGAI-UHFFFAOYSA-N
XLogP-1.06
TPSA82.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.09
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-(dihydroxymethyl)imidazol-2-one?
The IUPAC name of 4-(dihydroxymethyl)imidazol-2-one (CID 141266084) is 4-(dihydroxymethyl)imidazol-2-one.
What is the SMILES notation for 4-(dihydroxymethyl)imidazol-2-one?
The canonical SMILES for 4-(dihydroxymethyl)imidazol-2-one is O=C1N=CC(C(O)O)=N1.
What is the InChIKey of 4-(dihydroxymethyl)imidazol-2-one?
The InChIKey is WJHIZVIDKCXGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O3/c7-3(8)2-1-5-4(9)6-2/h1,3,7-8H.
What are the key properties of 4-(dihydroxymethyl)imidazol-2-one?
4-(dihydroxymethyl)imidazol-2-one has a molecular weight of 128.09 g/mol, XLogP of -1.06, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dihydroxymethyl)imidazol-2-one is sourced from PubChem (CID 141266084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).