[3-(hydroxymethyl)-4,5-dihydroimidazol-3-ium-1-yl]methanol

C5H11N2O2+ — CID 57126320

IUPAC[3-(hydroxymethyl)-4,5-dihydroimidazol-3-ium-1-yl]methanol
SMILESOCN1C=[N+](CO)CC1
InChIInChI=1S/C5H11N2O2/c8-4-6-1-2-7(3-6)5-9/h3,8-9H,1-2,4-5H2/q+1
InChIKeyMUXBYYQLYJPZPH-UHFFFAOYSA-N
MW131.16 g/mol
LogP-1.76
Rot. Bonds2

About [3-(hydroxymethyl)-4,5-dihydroimidazol-3-ium-1-yl]methanol

[3-(hydroxymethyl)-4,5-dihydroimidazol-3-ium-1-yl]methanol (PubChem CID 57126320) has the molecular formula C5H11N2O2+ and a molecular weight of 131.16 g/mol. Its IUPAC name is [3-(hydroxymethyl)-4,5-dihydroimidazol-3-ium-1-yl]methanol.

Molecular Properties

Compound Name[3-(hydroxymethyl)-4,5-dihydroimidazol-3-ium-1-yl]methanol
PubChem CID57126320
Molecular FormulaC5H11N2O2+
Molecular Weight131.16 g/mol
Exact Mass131.08
IUPAC Name[3-(hydroxymethyl)-4,5-dihydroimidazol-3-ium-1-yl]methanol
SMILESOCN1C=[N+](CO)CC1
InChIInChI=1S/C5H11N2O2/c8-4-6-1-2-7(3-6)5-9/h3,8-9H,1-2,4-5H2/q+1
InChIKeyMUXBYYQLYJPZPH-UHFFFAOYSA-N
XLogP-1.76
TPSA46.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.16
LogP ≤ 5-1.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-4,5-dihydroimidazol-3-ium-1-yl]methanol?
The IUPAC name of [3-(hydroxymethyl)-4,5-dihydroimidazol-3-ium-1-yl]methanol (CID 57126320) is [3-(hydroxymethyl)-4,5-dihydroimidazol-3-ium-1-yl]methanol.
What is the SMILES notation for [3-(hydroxymethyl)-4,5-dihydroimidazol-3-ium-1-yl]methanol?
The canonical SMILES for [3-(hydroxymethyl)-4,5-dihydroimidazol-3-ium-1-yl]methanol is OCN1C=[N+](CO)CC1.
What is the InChIKey of [3-(hydroxymethyl)-4,5-dihydroimidazol-3-ium-1-yl]methanol?
The InChIKey is MUXBYYQLYJPZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N2O2/c8-4-6-1-2-7(3-6)5-9/h3,8-9H,1-2,4-5H2/q+1.
What are the key properties of [3-(hydroxymethyl)-4,5-dihydroimidazol-3-ium-1-yl]methanol?
[3-(hydroxymethyl)-4,5-dihydroimidazol-3-ium-1-yl]methanol has a molecular weight of 131.16 g/mol, XLogP of -1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-4,5-dihydroimidazol-3-ium-1-yl]methanol is sourced from PubChem (CID 57126320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).