(1-oxido-4,5-dihydroimidazol-1-ium-1-yl) benzoate

C10H10N2O3 — CID 88504999

IUPAC(1-oxido-4,5-dihydroimidazol-1-ium-1-yl) benzoate
SMILESO=C(O[N+]1([O-])C=NCC1)c1ccccc1
InChIInChI=1S/C10H10N2O3/c13-10(9-4-2-1-3-5-9)15-12(14)7-6-11-8-12/h1-5,8H,6-7H2
InChIKeyQBHSGQOGCIJQMH-UHFFFAOYSA-N
MW206.20 g/mol
LogP1.11
Rot. Bonds2

About (1-oxido-4,5-dihydroimidazol-1-ium-1-yl) benzoate

(1-oxido-4,5-dihydroimidazol-1-ium-1-yl) benzoate (PubChem CID 88504999) has the molecular formula C10H10N2O3 and a molecular weight of 206.20 g/mol. Its IUPAC name is (1-oxido-4,5-dihydroimidazol-1-ium-1-yl) benzoate.

Molecular Properties

Compound Name(1-oxido-4,5-dihydroimidazol-1-ium-1-yl) benzoate
PubChem CID88504999
Molecular FormulaC10H10N2O3
Molecular Weight206.20 g/mol
Exact Mass206.07
IUPAC Name(1-oxido-4,5-dihydroimidazol-1-ium-1-yl) benzoate
SMILESO=C(O[N+]1([O-])C=NCC1)c1ccccc1
InChIInChI=1S/C10H10N2O3/c13-10(9-4-2-1-3-5-9)15-12(14)7-6-11-8-12/h1-5,8H,6-7H2
InChIKeyQBHSGQOGCIJQMH-UHFFFAOYSA-N
XLogP1.11
TPSA61.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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[nitro(phenyl)methyl] benzoate
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Frequently Asked Questions

What is the IUPAC name of (1-oxido-4,5-dihydroimidazol-1-ium-1-yl) benzoate?
The IUPAC name of (1-oxido-4,5-dihydroimidazol-1-ium-1-yl) benzoate (CID 88504999) is (1-oxido-4,5-dihydroimidazol-1-ium-1-yl) benzoate.
What is the SMILES notation for (1-oxido-4,5-dihydroimidazol-1-ium-1-yl) benzoate?
The canonical SMILES for (1-oxido-4,5-dihydroimidazol-1-ium-1-yl) benzoate is O=C(O[N+]1([O-])C=NCC1)c1ccccc1.
What is the InChIKey of (1-oxido-4,5-dihydroimidazol-1-ium-1-yl) benzoate?
The InChIKey is QBHSGQOGCIJQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3/c13-10(9-4-2-1-3-5-9)15-12(14)7-6-11-8-12/h1-5,8H,6-7H2.
What are the key properties of (1-oxido-4,5-dihydroimidazol-1-ium-1-yl) benzoate?
(1-oxido-4,5-dihydroimidazol-1-ium-1-yl) benzoate has a molecular weight of 206.20 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxido-4,5-dihydroimidazol-1-ium-1-yl) benzoate is sourced from PubChem (CID 88504999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).