2,2,3-trideuterio-5-methyl-1H-imidazole

C4H8N2 — CID 169087639

IUPAC2,2,3-trideuterio-5-methyl-1H-imidazole
SMILES[2H]N1C=C(C)NC1([2H])[2H]
InChIInChI=1S/C4H8N2/c1-4-2-5-3-6-4/h2,5-6H,3H2,1H3/i3D2/hD
InChIKeyXPFVOYXPCGZMFW-DZCFLQKHSA-N
MW87.14 g/mol
LogP-0.00
Rot. Bonds

About 2,2,3-trideuterio-5-methyl-1H-imidazole

2,2,3-trideuterio-5-methyl-1H-imidazole (PubChem CID 169087639) has the molecular formula C4H8N2 and a molecular weight of 87.14 g/mol. Its IUPAC name is 2,2,3-trideuterio-5-methyl-1H-imidazole.

Molecular Properties

Compound Name2,2,3-trideuterio-5-methyl-1H-imidazole
PubChem CID169087639
Molecular FormulaC4H8N2
Molecular Weight87.14 g/mol
Exact Mass87.09
IUPAC Name2,2,3-trideuterio-5-methyl-1H-imidazole
SMILES[2H]N1C=C(C)NC1([2H])[2H]
InChIInChI=1S/C4H8N2/c1-4-2-5-3-6-4/h2,5-6H,3H2,1H3/i3D2/hD
InChIKeyXPFVOYXPCGZMFW-DZCFLQKHSA-N
XLogP-0.00
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50087.14
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,3-trideuterio-5-methyl-1H-imidazole?
The IUPAC name of 2,2,3-trideuterio-5-methyl-1H-imidazole (CID 169087639) is 2,2,3-trideuterio-5-methyl-1H-imidazole.
What is the SMILES notation for 2,2,3-trideuterio-5-methyl-1H-imidazole?
The canonical SMILES for 2,2,3-trideuterio-5-methyl-1H-imidazole is [2H]N1C=C(C)NC1([2H])[2H].
What is the InChIKey of 2,2,3-trideuterio-5-methyl-1H-imidazole?
The InChIKey is XPFVOYXPCGZMFW-DZCFLQKHSA-N. The full InChI is InChI=1S/C4H8N2/c1-4-2-5-3-6-4/h2,5-6H,3H2,1H3/i3D2/hD.
What are the key properties of 2,2,3-trideuterio-5-methyl-1H-imidazole?
2,2,3-trideuterio-5-methyl-1H-imidazole has a molecular weight of 87.14 g/mol, XLogP of -0.00, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trideuterio-5-methyl-1H-imidazole is sourced from PubChem (CID 169087639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).