1-hydroxy-2,4,5-trimethyl-3-oxidoimidazol-3-ium

C6H10N2O2 — CID 4101372

IUPAC1-hydroxy-2,4,5-trimethyl-3-oxidoimidazol-3-ium
SMILESCc1c(C)[n+]([O-])c(C)n1O
InChIInChI=1S/C6H10N2O2/c1-4-5(2)8(10)6(3)7(4)9/h9H,1-3H3
InChIKeyNEZFAHNOVRRNHD-UHFFFAOYSA-N
MW142.16 g/mol
LogP0.28
Rot. Bonds

About 1-hydroxy-2,4,5-trimethyl-3-oxidoimidazol-3-ium

1-hydroxy-2,4,5-trimethyl-3-oxidoimidazol-3-ium (PubChem CID 4101372) has the molecular formula C6H10N2O2 and a molecular weight of 142.16 g/mol. Its IUPAC name is 1-hydroxy-2,4,5-trimethyl-3-oxidoimidazol-3-ium.

Molecular Properties

Compound Name1-hydroxy-2,4,5-trimethyl-3-oxidoimidazol-3-ium
PubChem CID4101372
Molecular FormulaC6H10N2O2
Molecular Weight142.16 g/mol
Exact Mass142.07
IUPAC Name1-hydroxy-2,4,5-trimethyl-3-oxidoimidazol-3-ium
SMILESCc1c(C)[n+]([O-])c(C)n1O
InChIInChI=1S/C6H10N2O2/c1-4-5(2)8(10)6(3)7(4)9/h9H,1-3H3
InChIKeyNEZFAHNOVRRNHD-UHFFFAOYSA-N
XLogP0.28
TPSA52.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.16
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2,4,5-trimethyl-3-oxidoimidazol-3-ium?
The IUPAC name of 1-hydroxy-2,4,5-trimethyl-3-oxidoimidazol-3-ium (CID 4101372) is 1-hydroxy-2,4,5-trimethyl-3-oxidoimidazol-3-ium.
What is the SMILES notation for 1-hydroxy-2,4,5-trimethyl-3-oxidoimidazol-3-ium?
The canonical SMILES for 1-hydroxy-2,4,5-trimethyl-3-oxidoimidazol-3-ium is Cc1c(C)[n+]([O-])c(C)n1O.
What is the InChIKey of 1-hydroxy-2,4,5-trimethyl-3-oxidoimidazol-3-ium?
The InChIKey is NEZFAHNOVRRNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O2/c1-4-5(2)8(10)6(3)7(4)9/h9H,1-3H3.
What are the key properties of 1-hydroxy-2,4,5-trimethyl-3-oxidoimidazol-3-ium?
1-hydroxy-2,4,5-trimethyl-3-oxidoimidazol-3-ium has a molecular weight of 142.16 g/mol, XLogP of 0.28, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2,4,5-trimethyl-3-oxidoimidazol-3-ium is sourced from PubChem (CID 4101372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).