4-deuterio-5-methyl-1H-imidazole

C4H6N2 — CID 135974623

IUPAC4-deuterio-5-methyl-1H-imidazole
SMILES[2H]c1nc[nH]c1C
InChIInChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)/i2D
InChIKeyXLSZMDLNRCVEIJ-VMNATFBRSA-N
MW83.11 g/mol
LogP0.72
Rot. Bonds

About 4-deuterio-5-methyl-1H-imidazole

4-deuterio-5-methyl-1H-imidazole (PubChem CID 135974623) has the molecular formula C4H6N2 and a molecular weight of 83.11 g/mol. Its IUPAC name is 4-deuterio-5-methyl-1H-imidazole.

Molecular Properties

Compound Name4-deuterio-5-methyl-1H-imidazole
PubChem CID135974623
Molecular FormulaC4H6N2
Molecular Weight83.11 g/mol
Exact Mass83.06
IUPAC Name4-deuterio-5-methyl-1H-imidazole
SMILES[2H]c1nc[nH]c1C
InChIInChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)/i2D
InChIKeyXLSZMDLNRCVEIJ-VMNATFBRSA-N
XLogP0.72
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50083.11
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-deuterio-5-methyl-1H-imidazole?
The IUPAC name of 4-deuterio-5-methyl-1H-imidazole (CID 135974623) is 4-deuterio-5-methyl-1H-imidazole.
What is the SMILES notation for 4-deuterio-5-methyl-1H-imidazole?
The canonical SMILES for 4-deuterio-5-methyl-1H-imidazole is [2H]c1nc[nH]c1C.
What is the InChIKey of 4-deuterio-5-methyl-1H-imidazole?
The InChIKey is XLSZMDLNRCVEIJ-VMNATFBRSA-N. The full InChI is InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)/i2D.
What are the key properties of 4-deuterio-5-methyl-1H-imidazole?
4-deuterio-5-methyl-1H-imidazole has a molecular weight of 83.11 g/mol, XLogP of 0.72, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-deuterio-5-methyl-1H-imidazole is sourced from PubChem (CID 135974623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).