1-(dihydroxymethyl)imidazole-4,5-diol

C4H6N2O4 — CID 174443798

IUPAC1-(dihydroxymethyl)imidazole-4,5-diol
SMILESOc1ncn(C(O)O)c1O
InChIInChI=1S/C4H6N2O4/c7-2-3(8)6(1-5-2)4(9)10/h1,4,7-10H
InChIKeyZIFSTXIULCJMBX-UHFFFAOYSA-N
MW146.10 g/mol
LogP-1.26
Rot. Bonds1

About 1-(dihydroxymethyl)imidazole-4,5-diol

1-(dihydroxymethyl)imidazole-4,5-diol (PubChem CID 174443798) has the molecular formula C4H6N2O4 and a molecular weight of 146.10 g/mol. Its IUPAC name is 1-(dihydroxymethyl)imidazole-4,5-diol.

Molecular Properties

Compound Name1-(dihydroxymethyl)imidazole-4,5-diol
PubChem CID174443798
Molecular FormulaC4H6N2O4
Molecular Weight146.10 g/mol
Exact Mass146.03
IUPAC Name1-(dihydroxymethyl)imidazole-4,5-diol
SMILESOc1ncn(C(O)O)c1O
InChIInChI=1S/C4H6N2O4/c7-2-3(8)6(1-5-2)4(9)10/h1,4,7-10H
InChIKeyZIFSTXIULCJMBX-UHFFFAOYSA-N
XLogP-1.26
TPSA98.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.10
LogP ≤ 5-1.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 1-(dihydroxymethyl)imidazole-4,5-diol?
The IUPAC name of 1-(dihydroxymethyl)imidazole-4,5-diol (CID 174443798) is 1-(dihydroxymethyl)imidazole-4,5-diol.
What is the SMILES notation for 1-(dihydroxymethyl)imidazole-4,5-diol?
The canonical SMILES for 1-(dihydroxymethyl)imidazole-4,5-diol is Oc1ncn(C(O)O)c1O.
What is the InChIKey of 1-(dihydroxymethyl)imidazole-4,5-diol?
The InChIKey is ZIFSTXIULCJMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O4/c7-2-3(8)6(1-5-2)4(9)10/h1,4,7-10H.
What are the key properties of 1-(dihydroxymethyl)imidazole-4,5-diol?
1-(dihydroxymethyl)imidazole-4,5-diol has a molecular weight of 146.10 g/mol, XLogP of -1.26, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dihydroxymethyl)imidazole-4,5-diol is sourced from PubChem (CID 174443798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).