2-deuterio-1-hydroxy-3-oxido-4,5-dihydroimidazol-3-ium

C3H6N2O2 — CID 173315901

IUPAC2-deuterio-1-hydroxy-3-oxido-4,5-dihydroimidazol-3-ium
SMILES[2H]C1=[N+]([O-])CCN1O
InChIInChI=1S/C3H6N2O2/c6-4-1-2-5(7)3-4/h3,6H,1-2H2/i3D
InChIKeyRLCFSGGECJSWAQ-WFVSFCRTSA-N
MW103.10 g/mol
LogP-0.77
Rot. Bonds

About 2-deuterio-1-hydroxy-3-oxido-4,5-dihydroimidazol-3-ium

2-deuterio-1-hydroxy-3-oxido-4,5-dihydroimidazol-3-ium (PubChem CID 173315901) has the molecular formula C3H6N2O2 and a molecular weight of 103.10 g/mol. Its IUPAC name is 2-deuterio-1-hydroxy-3-oxido-4,5-dihydroimidazol-3-ium.

Molecular Properties

Compound Name2-deuterio-1-hydroxy-3-oxido-4,5-dihydroimidazol-3-ium
PubChem CID173315901
Molecular FormulaC3H6N2O2
Molecular Weight103.10 g/mol
Exact Mass103.05
IUPAC Name2-deuterio-1-hydroxy-3-oxido-4,5-dihydroimidazol-3-ium
SMILES[2H]C1=[N+]([O-])CCN1O
InChIInChI=1S/C3H6N2O2/c6-4-1-2-5(7)3-4/h3,6H,1-2H2/i3D
InChIKeyRLCFSGGECJSWAQ-WFVSFCRTSA-N
XLogP-0.77
TPSA49.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.10
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-deuterio-1-hydroxy-3-oxido-4,5-dihydroimidazol-3-ium?
The IUPAC name of 2-deuterio-1-hydroxy-3-oxido-4,5-dihydroimidazol-3-ium (CID 173315901) is 2-deuterio-1-hydroxy-3-oxido-4,5-dihydroimidazol-3-ium.
What is the SMILES notation for 2-deuterio-1-hydroxy-3-oxido-4,5-dihydroimidazol-3-ium?
The canonical SMILES for 2-deuterio-1-hydroxy-3-oxido-4,5-dihydroimidazol-3-ium is [2H]C1=[N+]([O-])CCN1O.
What is the InChIKey of 2-deuterio-1-hydroxy-3-oxido-4,5-dihydroimidazol-3-ium?
The InChIKey is RLCFSGGECJSWAQ-WFVSFCRTSA-N. The full InChI is InChI=1S/C3H6N2O2/c6-4-1-2-5(7)3-4/h3,6H,1-2H2/i3D.
What are the key properties of 2-deuterio-1-hydroxy-3-oxido-4,5-dihydroimidazol-3-ium?
2-deuterio-1-hydroxy-3-oxido-4,5-dihydroimidazol-3-ium has a molecular weight of 103.10 g/mol, XLogP of -0.77, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-1-hydroxy-3-oxido-4,5-dihydroimidazol-3-ium is sourced from PubChem (CID 173315901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).