4,4-dideuterioimidazole

C3H4N2 — CID 175885772

IUPAC4,4-dideuterioimidazole
SMILES[2H]C1([2H])C=NC=N1
InChIInChI=1S/C3H4N2/c1-2-5-3-4-1/h1,3H,2H2/i2D2
InChIKeyLGRQUXHYJBFGTM-CBTSVUPCSA-N
MW70.09 g/mol
LogP0.10
Rot. Bonds

About 4,4-dideuterioimidazole

4,4-dideuterioimidazole (PubChem CID 175885772) has the molecular formula C3H4N2 and a molecular weight of 70.09 g/mol. Its IUPAC name is 4,4-dideuterioimidazole.

Molecular Properties

Compound Name4,4-dideuterioimidazole
PubChem CID175885772
Molecular FormulaC3H4N2
Molecular Weight70.09 g/mol
Exact Mass70.05
IUPAC Name4,4-dideuterioimidazole
SMILES[2H]C1([2H])C=NC=N1
InChIInChI=1S/C3H4N2/c1-2-5-3-4-1/h1,3H,2H2/i2D2
InChIKeyLGRQUXHYJBFGTM-CBTSVUPCSA-N
XLogP0.10
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50070.09
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-dideuterioimidazole?
The IUPAC name of 4,4-dideuterioimidazole (CID 175885772) is 4,4-dideuterioimidazole.
What is the SMILES notation for 4,4-dideuterioimidazole?
The canonical SMILES for 4,4-dideuterioimidazole is [2H]C1([2H])C=NC=N1.
What is the InChIKey of 4,4-dideuterioimidazole?
The InChIKey is LGRQUXHYJBFGTM-CBTSVUPCSA-N. The full InChI is InChI=1S/C3H4N2/c1-2-5-3-4-1/h1,3H,2H2/i2D2.
What are the key properties of 4,4-dideuterioimidazole?
4,4-dideuterioimidazole has a molecular weight of 70.09 g/mol, XLogP of 0.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dideuterioimidazole is sourced from PubChem (CID 175885772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).