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

C8H11N3O4 — CID 25792

IUPACethyl 2-(2-methyl-4-nitroimidazol-1-yl)acetate
SMILESCCOC(=O)Cn1cc([N+](=O)[O-])nc1C
InChIInChI=1S/C8H11N3O4/c1-3-15-8(12)5-10-4-7(11(13)14)9-6(10)2/h4H,3,5H2,1-2H3
InChIKeyXMPREPGUGSKZIE-UHFFFAOYSA-N
MW213.19 g/mol
LogP0.66
Rot. Bonds4

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

ethyl 2-(2-methyl-4-nitroimidazol-1-yl)acetate (PubChem CID 25792) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is ethyl 2-(2-methyl-4-nitroimidazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-methyl-4-nitroimidazol-1-yl)acetate
PubChem CID25792
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Nameethyl 2-(2-methyl-4-nitroimidazol-1-yl)acetate
SMILESCCOC(=O)Cn1cc([N+](=O)[O-])nc1C
InChIInChI=1S/C8H11N3O4/c1-3-15-8(12)5-10-4-7(11(13)14)9-6(10)2/h4H,3,5H2,1-2H3
InChIKeyXMPREPGUGSKZIE-UHFFFAOYSA-N
XLogP0.66
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 50.66
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 ethyl 2-(2-methyl-4-nitroimidazol-1-yl)acetate?
The IUPAC name of ethyl 2-(2-methyl-4-nitroimidazol-1-yl)acetate (CID 25792) is ethyl 2-(2-methyl-4-nitroimidazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(2-methyl-4-nitroimidazol-1-yl)acetate?
The canonical SMILES for ethyl 2-(2-methyl-4-nitroimidazol-1-yl)acetate is CCOC(=O)Cn1cc([N+](=O)[O-])nc1C.
What is the InChIKey of ethyl 2-(2-methyl-4-nitroimidazol-1-yl)acetate?
The InChIKey is XMPREPGUGSKZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-3-15-8(12)5-10-4-7(11(13)14)9-6(10)2/h4H,3,5H2,1-2H3.
What are the key properties of ethyl 2-(2-methyl-4-nitroimidazol-1-yl)acetate?
ethyl 2-(2-methyl-4-nitroimidazol-1-yl)acetate has a molecular weight of 213.19 g/mol, XLogP of 0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methyl-4-nitroimidazol-1-yl)acetate is sourced from PubChem (CID 25792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).