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

C6H9N3O3 — CID 131132277

IUPAC1-(methoxymethyl)-2-methyl-5-nitroimidazole
SMILESCOCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C6H9N3O3/c1-5-7-3-6(9(10)11)8(5)4-12-2/h3H,4H2,1-2H3
InChIKeyKWTKTYYNWTUBJM-UHFFFAOYSA-N
MW171.16 g/mol
LogP0.70
Rot. Bonds3

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

1-(methoxymethyl)-2-methyl-5-nitroimidazole (PubChem CID 131132277) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is 1-(methoxymethyl)-2-methyl-5-nitroimidazole.

Molecular Properties

Compound Name1-(methoxymethyl)-2-methyl-5-nitroimidazole
PubChem CID131132277
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Name1-(methoxymethyl)-2-methyl-5-nitroimidazole
SMILESCOCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C6H9N3O3/c1-5-7-3-6(9(10)11)8(5)4-12-2/h3H,4H2,1-2H3
InChIKeyKWTKTYYNWTUBJM-UHFFFAOYSA-N
XLogP0.70
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

ethane;2-methyl-5-nitro-1-propylimidazole
CID 144763653
2-(2-methyl-5-nitroimidazol-1-yl)acetaldehyde
CID 11105771
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 87813191
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 173359449
2-methyl-1-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethyl]-5-nitroimidazole
CID 13376192
1-(3,3-dimethylbutyl)-2-methyl-5-nitroimidazole
CID 122497314
2-(2-methyl-5-nitroimidazol-1-yl)ethanol carbonate
CID 68777643
trimethyl-[1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yloxy]silane
CID 71324115
methyl 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]acetate
CID 156579839
1,1,2,2,3,3-hexadeuterio-3-(2-methyl-5-nitroimidazol-1-yl)propan-1-ol
CID 71752371
(2R)-3-(2-methyl-5-nitroimidazol-1-yl)propane-1,2-diol
CID 86310263
ethane;2-methyl-5-nitro-1-(2-phenoxyethyl)imidazole
CID 159069225

Frequently Asked Questions

What is the IUPAC name of 1-(methoxymethyl)-2-methyl-5-nitroimidazole?
The IUPAC name of 1-(methoxymethyl)-2-methyl-5-nitroimidazole (CID 131132277) is 1-(methoxymethyl)-2-methyl-5-nitroimidazole.
What is the SMILES notation for 1-(methoxymethyl)-2-methyl-5-nitroimidazole?
The canonical SMILES for 1-(methoxymethyl)-2-methyl-5-nitroimidazole is COCn1c([N+](=O)[O-])cnc1C.
What is the InChIKey of 1-(methoxymethyl)-2-methyl-5-nitroimidazole?
The InChIKey is KWTKTYYNWTUBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3/c1-5-7-3-6(9(10)11)8(5)4-12-2/h3H,4H2,1-2H3.
What are the key properties of 1-(methoxymethyl)-2-methyl-5-nitroimidazole?
1-(methoxymethyl)-2-methyl-5-nitroimidazole has a molecular weight of 171.16 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methoxymethyl)-2-methyl-5-nitroimidazole is sourced from PubChem (CID 131132277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).