1-methyl-1-oxido-4,5-dihydroimidazol-1-ium

C4H8N2O — CID 57468054

IUPAC1-methyl-1-oxido-4,5-dihydroimidazol-1-ium
SMILESC[N+]1([O-])C=NCC1
InChIInChI=1S/C4H8N2O/c1-6(7)3-2-5-4-6/h4H,2-3H2,1H3
InChIKeyYTRXDLDNEVVVEW-UHFFFAOYSA-N
MW100.12 g/mol
LogP-0.03
Rot. Bonds

About 1-methyl-1-oxido-4,5-dihydroimidazol-1-ium

1-methyl-1-oxido-4,5-dihydroimidazol-1-ium (PubChem CID 57468054) has the molecular formula C4H8N2O and a molecular weight of 100.12 g/mol. Its IUPAC name is 1-methyl-1-oxido-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Name1-methyl-1-oxido-4,5-dihydroimidazol-1-ium
PubChem CID57468054
Molecular FormulaC4H8N2O
Molecular Weight100.12 g/mol
Exact Mass100.06
IUPAC Name1-methyl-1-oxido-4,5-dihydroimidazol-1-ium
SMILESC[N+]1([O-])C=NCC1
InChIInChI=1S/C4H8N2O/c1-6(7)3-2-5-4-6/h4H,2-3H2,1H3
InChIKeyYTRXDLDNEVVVEW-UHFFFAOYSA-N
XLogP-0.03
TPSA35.42 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 ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1H-Imidazole, 4,5-dihydro-1-methyl-
CID 3744783
1,3-Dimethyl-4,5-dihydroimidazol-1-ium
CID 20238538
1,1-Dimethyl-4,5-dihydroimidazol-1-ium
CID 21977283
Methoxyimidazoline
CID 68739257
3,5,5-Trimethyl-imidazole-1-oxide
CID 129777286
1,3-Dimethyl-4,5-dihydroimidazol-1-ium hydroxide
CID 20238537
1-Ethoxy-4,5-dihydroimidazole
CID 21183274
1-(4,5-Dihydroimidazol-1-yloxy)-4,5-dihydroimidazole
CID 57007028
1-Hydroxy-3-methyl-4,5-dihydroimidazol-3-ium-2-ol
CID 57072996
1-Ethyl-1-hydroxy-4,5-dihydroimidazol-1-ium
CID 57120333
3-Hydroxy-1,1-dimethyl-4,5-dihydroimidazole-1,3-diium
CID 57144530
1-(2-Methylpropyl)-1-oxido-4,5-dihydroimidazol-1-ium
CID 57468056

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-oxido-4,5-dihydroimidazol-1-ium?
The IUPAC name of 1-methyl-1-oxido-4,5-dihydroimidazol-1-ium (CID 57468054) is 1-methyl-1-oxido-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for 1-methyl-1-oxido-4,5-dihydroimidazol-1-ium?
The canonical SMILES for 1-methyl-1-oxido-4,5-dihydroimidazol-1-ium is C[N+]1([O-])C=NCC1.
What is the InChIKey of 1-methyl-1-oxido-4,5-dihydroimidazol-1-ium?
The InChIKey is YTRXDLDNEVVVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O/c1-6(7)3-2-5-4-6/h4H,2-3H2,1H3.
What are the key properties of 1-methyl-1-oxido-4,5-dihydroimidazol-1-ium?
1-methyl-1-oxido-4,5-dihydroimidazol-1-ium has a molecular weight of 100.12 g/mol, XLogP of -0.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-oxido-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 57468054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).