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

C7H9N3O4 — CID 11542950

IUPAC1-(4-nitroimidazol-1-yl)ethyl acetate
SMILESCC(=O)OC(C)n1cnc([N+](=O)[O-])c1
InChIInChI=1S/C7H9N3O4/c1-5(14-6(2)11)9-3-7(8-4-9)10(12)13/h3-5H,1-2H3
InChIKeyKCRDRTBSEXUHFD-UHFFFAOYSA-N
MW199.17 g/mol
LogP0.87
Rot. Bonds3

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

1-(4-nitroimidazol-1-yl)ethyl acetate (PubChem CID 11542950) has the molecular formula C7H9N3O4 and a molecular weight of 199.17 g/mol. Its IUPAC name is 1-(4-nitroimidazol-1-yl)ethyl acetate.

Molecular Properties

Compound Name1-(4-nitroimidazol-1-yl)ethyl acetate
PubChem CID11542950
Molecular FormulaC7H9N3O4
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC Name1-(4-nitroimidazol-1-yl)ethyl acetate
SMILESCC(=O)OC(C)n1cnc([N+](=O)[O-])c1
InChIInChI=1S/C7H9N3O4/c1-5(14-6(2)11)9-3-7(8-4-9)10(12)13/h3-5H,1-2H3
InChIKeyKCRDRTBSEXUHFD-UHFFFAOYSA-N
XLogP0.87
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 ≤ 50.87
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 1-(4-nitroimidazol-1-yl)ethyl acetate?
The IUPAC name of 1-(4-nitroimidazol-1-yl)ethyl acetate (CID 11542950) is 1-(4-nitroimidazol-1-yl)ethyl acetate.
What is the SMILES notation for 1-(4-nitroimidazol-1-yl)ethyl acetate?
The canonical SMILES for 1-(4-nitroimidazol-1-yl)ethyl acetate is CC(=O)OC(C)n1cnc([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-nitroimidazol-1-yl)ethyl acetate?
The InChIKey is KCRDRTBSEXUHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4/c1-5(14-6(2)11)9-3-7(8-4-9)10(12)13/h3-5H,1-2H3.
What are the key properties of 1-(4-nitroimidazol-1-yl)ethyl acetate?
1-(4-nitroimidazol-1-yl)ethyl acetate has a molecular weight of 199.17 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitroimidazol-1-yl)ethyl acetate is sourced from PubChem (CID 11542950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).