1-(deuteriomethyl)-2-methyl-5-nitroimidazole

C5H7N3O2 — CID 169225400

IUPAC1-(deuteriomethyl)-2-methyl-5-nitroimidazole
SMILES[2H]Cn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C5H7N3O2/c1-4-6-3-5(7(4)2)8(9)10/h3H,1-2H3/i2D
InChIKeyIBXPYPUJPLLOIN-VMNATFBRSA-N
MW142.14 g/mol
LogP0.64
Rot. Bonds2

About 1-(deuteriomethyl)-2-methyl-5-nitroimidazole

1-(deuteriomethyl)-2-methyl-5-nitroimidazole (PubChem CID 169225400) has the molecular formula C5H7N3O2 and a molecular weight of 142.14 g/mol. Its IUPAC name is 1-(deuteriomethyl)-2-methyl-5-nitroimidazole.

Molecular Properties

Compound Name1-(deuteriomethyl)-2-methyl-5-nitroimidazole
PubChem CID169225400
Molecular FormulaC5H7N3O2
Molecular Weight142.14 g/mol
Exact Mass142.06
IUPAC Name1-(deuteriomethyl)-2-methyl-5-nitroimidazole
SMILES[2H]Cn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C5H7N3O2/c1-4-6-3-5(7(4)2)8(9)10/h3H,1-2H3/i2D
InChIKeyIBXPYPUJPLLOIN-VMNATFBRSA-N
XLogP0.64
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.14
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(deuteriomethyl)-2-methyl-5-nitroimidazole?
The IUPAC name of 1-(deuteriomethyl)-2-methyl-5-nitroimidazole (CID 169225400) is 1-(deuteriomethyl)-2-methyl-5-nitroimidazole.
What is the SMILES notation for 1-(deuteriomethyl)-2-methyl-5-nitroimidazole?
The canonical SMILES for 1-(deuteriomethyl)-2-methyl-5-nitroimidazole is [2H]Cn1c([N+](=O)[O-])cnc1C.
What is the InChIKey of 1-(deuteriomethyl)-2-methyl-5-nitroimidazole?
The InChIKey is IBXPYPUJPLLOIN-VMNATFBRSA-N. The full InChI is InChI=1S/C5H7N3O2/c1-4-6-3-5(7(4)2)8(9)10/h3H,1-2H3/i2D.
What are the key properties of 1-(deuteriomethyl)-2-methyl-5-nitroimidazole?
1-(deuteriomethyl)-2-methyl-5-nitroimidazole has a molecular weight of 142.14 g/mol, XLogP of 0.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(deuteriomethyl)-2-methyl-5-nitroimidazole is sourced from PubChem (CID 169225400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).