3-methyl-1-oxido-2,4-dihydroimidazol-1-ium

C4H8N2O — CID 86012002

IUPAC3-methyl-1-oxido-2,4-dihydroimidazol-1-ium
SMILESCN1CC=[N+]([O-])C1
InChIInChI=1S/C4H8N2O/c1-5-2-3-6(7)4-5/h3H,2,4H2,1H3
InChIKeyORBHLYOLBFAWLZ-UHFFFAOYSA-N
MW100.12 g/mol
LogP-0.53
Rot. Bonds

About 3-methyl-1-oxido-2,4-dihydroimidazol-1-ium

3-methyl-1-oxido-2,4-dihydroimidazol-1-ium (PubChem CID 86012002) has the molecular formula C4H8N2O and a molecular weight of 100.12 g/mol. Its IUPAC name is 3-methyl-1-oxido-2,4-dihydroimidazol-1-ium.

Molecular Properties

Compound Name3-methyl-1-oxido-2,4-dihydroimidazol-1-ium
PubChem CID86012002
Molecular FormulaC4H8N2O
Molecular Weight100.12 g/mol
Exact Mass100.06
IUPAC Name3-methyl-1-oxido-2,4-dihydroimidazol-1-ium
SMILESCN1CC=[N+]([O-])C1
InChIInChI=1S/C4H8N2O/c1-5-2-3-6(7)4-5/h3H,2,4H2,1H3
InChIKeyORBHLYOLBFAWLZ-UHFFFAOYSA-N
XLogP-0.53
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.12
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
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 3-methyl-1-oxido-2,4-dihydroimidazol-1-ium?
The IUPAC name of 3-methyl-1-oxido-2,4-dihydroimidazol-1-ium (CID 86012002) is 3-methyl-1-oxido-2,4-dihydroimidazol-1-ium.
What is the SMILES notation for 3-methyl-1-oxido-2,4-dihydroimidazol-1-ium?
The canonical SMILES for 3-methyl-1-oxido-2,4-dihydroimidazol-1-ium is CN1CC=[N+]([O-])C1.
What is the InChIKey of 3-methyl-1-oxido-2,4-dihydroimidazol-1-ium?
The InChIKey is ORBHLYOLBFAWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O/c1-5-2-3-6(7)4-5/h3H,2,4H2,1H3.
What are the key properties of 3-methyl-1-oxido-2,4-dihydroimidazol-1-ium?
3-methyl-1-oxido-2,4-dihydroimidazol-1-ium has a molecular weight of 100.12 g/mol, XLogP of -0.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-oxido-2,4-dihydroimidazol-1-ium is sourced from PubChem (CID 86012002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).