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

C5H10N2O — CID 172787914

IUPAC1-ethyl-1-oxido-4,5-dihydroimidazol-1-ium
SMILESCC[N+]1([O-])C=NCC1
InChIInChI=1S/C5H10N2O/c1-2-7(8)4-3-6-5-7/h5H,2-4H2,1H3
InChIKeyPDRFMEQOUYDPTH-UHFFFAOYSA-N
MW114.15 g/mol
LogP0.36
Rot. Bonds1

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

1-ethyl-1-oxido-4,5-dihydroimidazol-1-ium (PubChem CID 172787914) has the molecular formula C5H10N2O and a molecular weight of 114.15 g/mol. Its IUPAC name is 1-ethyl-1-oxido-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Name1-ethyl-1-oxido-4,5-dihydroimidazol-1-ium
PubChem CID172787914
Molecular FormulaC5H10N2O
Molecular Weight114.15 g/mol
Exact Mass114.08
IUPAC Name1-ethyl-1-oxido-4,5-dihydroimidazol-1-ium
SMILESCC[N+]1([O-])C=NCC1
InChIInChI=1S/C5H10N2O/c1-2-7(8)4-3-6-5-7/h5H,2-4H2,1H3
InChIKeyPDRFMEQOUYDPTH-UHFFFAOYSA-N
XLogP0.36
TPSA35.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.15
LogP ≤ 50.36
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-oxido-4,5-dihydroimidazol-1-ium?
The IUPAC name of 1-ethyl-1-oxido-4,5-dihydroimidazol-1-ium (CID 172787914) is 1-ethyl-1-oxido-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for 1-ethyl-1-oxido-4,5-dihydroimidazol-1-ium?
The canonical SMILES for 1-ethyl-1-oxido-4,5-dihydroimidazol-1-ium is CC[N+]1([O-])C=NCC1.
What is the InChIKey of 1-ethyl-1-oxido-4,5-dihydroimidazol-1-ium?
The InChIKey is PDRFMEQOUYDPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O/c1-2-7(8)4-3-6-5-7/h5H,2-4H2,1H3.
What are the key properties of 1-ethyl-1-oxido-4,5-dihydroimidazol-1-ium?
1-ethyl-1-oxido-4,5-dihydroimidazol-1-ium has a molecular weight of 114.15 g/mol, XLogP of 0.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-oxido-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 172787914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).