methyl 2-(2-methyl-4-nitroimidazol-1-yl)acetate

C7H9N3O4 — CID 777925

IUPACmethyl 2-(2-methyl-4-nitroimidazol-1-yl)acetate
SMILESCOC(=O)Cn1cc([N+](=O)[O-])nc1C
InChIInChI=1S/C7H9N3O4/c1-5-8-6(10(12)13)3-9(5)4-7(11)14-2/h3H,4H2,1-2H3
InChIKeyUBPSDJINTHTAGK-UHFFFAOYSA-N
MW199.17 g/mol
LogP0.27
Rot. Bonds3

About methyl 2-(2-methyl-4-nitroimidazol-1-yl)acetate

methyl 2-(2-methyl-4-nitroimidazol-1-yl)acetate (PubChem CID 777925) has the molecular formula C7H9N3O4 and a molecular weight of 199.17 g/mol. Its IUPAC name is methyl 2-(2-methyl-4-nitroimidazol-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-methyl-4-nitroimidazol-1-yl)acetate
PubChem CID777925
Molecular FormulaC7H9N3O4
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC Namemethyl 2-(2-methyl-4-nitroimidazol-1-yl)acetate
SMILESCOC(=O)Cn1cc([N+](=O)[O-])nc1C
InChIInChI=1S/C7H9N3O4/c1-5-8-6(10(12)13)3-9(5)4-7(11)14-2/h3H,4H2,1-2H3
InChIKeyUBPSDJINTHTAGK-UHFFFAOYSA-N
XLogP0.27
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 2-(2-methyl-4-nitroimidazol-1-yl)acetate?
The IUPAC name of methyl 2-(2-methyl-4-nitroimidazol-1-yl)acetate (CID 777925) is methyl 2-(2-methyl-4-nitroimidazol-1-yl)acetate.
What is the SMILES notation for methyl 2-(2-methyl-4-nitroimidazol-1-yl)acetate?
The canonical SMILES for methyl 2-(2-methyl-4-nitroimidazol-1-yl)acetate is COC(=O)Cn1cc([N+](=O)[O-])nc1C.
What is the InChIKey of methyl 2-(2-methyl-4-nitroimidazol-1-yl)acetate?
The InChIKey is UBPSDJINTHTAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4/c1-5-8-6(10(12)13)3-9(5)4-7(11)14-2/h3H,4H2,1-2H3.
What are the key properties of methyl 2-(2-methyl-4-nitroimidazol-1-yl)acetate?
methyl 2-(2-methyl-4-nitroimidazol-1-yl)acetate has a molecular weight of 199.17 g/mol, XLogP of 0.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methyl-4-nitroimidazol-1-yl)acetate is sourced from PubChem (CID 777925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).