1-hydroxy-3-methyl-4,5-dihydroimidazol-3-ium-2-ol

C4H9N2O2+ — CID 57072996

IUPAC1-hydroxy-3-methyl-4,5-dihydroimidazol-3-ium-2-ol
SMILESC[N+]1=C(O)N(O)CC1
InChIInChI=1S/C4H8N2O2/c1-5-2-3-6(8)4(5)7/h8H,2-3H2,1H3/p+1
InChIKeyLOOSPXRGJMQCIY-UHFFFAOYSA-O
MW117.13 g/mol
LogP-0.75
Rot. Bonds

About 1-hydroxy-3-methyl-4,5-dihydroimidazol-3-ium-2-ol

1-hydroxy-3-methyl-4,5-dihydroimidazol-3-ium-2-ol (PubChem CID 57072996) has the molecular formula C4H9N2O2+ and a molecular weight of 117.13 g/mol. Its IUPAC name is 1-hydroxy-3-methyl-4,5-dihydroimidazol-3-ium-2-ol.

Molecular Properties

Compound Name1-hydroxy-3-methyl-4,5-dihydroimidazol-3-ium-2-ol
PubChem CID57072996
Molecular FormulaC4H9N2O2+
Molecular Weight117.13 g/mol
Exact Mass117.07
IUPAC Name1-hydroxy-3-methyl-4,5-dihydroimidazol-3-ium-2-ol
SMILESC[N+]1=C(O)N(O)CC1
InChIInChI=1S/C4H8N2O2/c1-5-2-3-6(8)4(5)7/h8H,2-3H2,1H3/p+1
InChIKeyLOOSPXRGJMQCIY-UHFFFAOYSA-O
XLogP-0.75
TPSA46.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.13
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-hydroxy-3-methyl-4,5-dihydroimidazol-3-ium-2-ol?
The IUPAC name of 1-hydroxy-3-methyl-4,5-dihydroimidazol-3-ium-2-ol (CID 57072996) is 1-hydroxy-3-methyl-4,5-dihydroimidazol-3-ium-2-ol.
What is the SMILES notation for 1-hydroxy-3-methyl-4,5-dihydroimidazol-3-ium-2-ol?
The canonical SMILES for 1-hydroxy-3-methyl-4,5-dihydroimidazol-3-ium-2-ol is C[N+]1=C(O)N(O)CC1.
What is the InChIKey of 1-hydroxy-3-methyl-4,5-dihydroimidazol-3-ium-2-ol?
The InChIKey is LOOSPXRGJMQCIY-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H8N2O2/c1-5-2-3-6(8)4(5)7/h8H,2-3H2,1H3/p+1.
What are the key properties of 1-hydroxy-3-methyl-4,5-dihydroimidazol-3-ium-2-ol?
1-hydroxy-3-methyl-4,5-dihydroimidazol-3-ium-2-ol has a molecular weight of 117.13 g/mol, XLogP of -0.75, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-methyl-4,5-dihydroimidazol-3-ium-2-ol is sourced from PubChem (CID 57072996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).