[2-(2-fluoroethoxy)-2-(2-nitroimidazol-1-yl)ethyl] acetate

C9H12FN3O5 — CID 91092463

IUPAC[2-(2-fluoroethoxy)-2-(2-nitroimidazol-1-yl)ethyl] acetate
SMILESCC(=O)OCC(OCCF)n1ccnc1[N+](=O)[O-]
InChIInChI=1S/C9H12FN3O5/c1-7(14)18-6-8(17-5-2-10)12-4-3-11-9(12)13(15)16/h3-4,8H,2,5-6H2,1H3
InChIKeyFDWOVHODPUBZKI-UHFFFAOYSA-N
MW261.21 g/mol
LogP0.84
Rot. Bonds7

About [2-(2-fluoroethoxy)-2-(2-nitroimidazol-1-yl)ethyl] acetate

[2-(2-fluoroethoxy)-2-(2-nitroimidazol-1-yl)ethyl] acetate (PubChem CID 91092463) has the molecular formula C9H12FN3O5 and a molecular weight of 261.21 g/mol. Its IUPAC name is [2-(2-fluoroethoxy)-2-(2-nitroimidazol-1-yl)ethyl] acetate.

Molecular Properties

Compound Name[2-(2-fluoroethoxy)-2-(2-nitroimidazol-1-yl)ethyl] acetate
PubChem CID91092463
Molecular FormulaC9H12FN3O5
Molecular Weight261.21 g/mol
Exact Mass261.08
IUPAC Name[2-(2-fluoroethoxy)-2-(2-nitroimidazol-1-yl)ethyl] acetate
SMILESCC(=O)OCC(OCCF)n1ccnc1[N+](=O)[O-]
InChIInChI=1S/C9H12FN3O5/c1-7(14)18-6-8(17-5-2-10)12-4-3-11-9(12)13(15)16/h3-4,8H,2,5-6H2,1H3
InChIKeyFDWOVHODPUBZKI-UHFFFAOYSA-N
XLogP0.84
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.21
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [2-(2-fluoroethoxy)-2-(2-nitroimidazol-1-yl)ethyl] acetate?
The IUPAC name of [2-(2-fluoroethoxy)-2-(2-nitroimidazol-1-yl)ethyl] acetate (CID 91092463) is [2-(2-fluoroethoxy)-2-(2-nitroimidazol-1-yl)ethyl] acetate.
What is the SMILES notation for [2-(2-fluoroethoxy)-2-(2-nitroimidazol-1-yl)ethyl] acetate?
The canonical SMILES for [2-(2-fluoroethoxy)-2-(2-nitroimidazol-1-yl)ethyl] acetate is CC(=O)OCC(OCCF)n1ccnc1[N+](=O)[O-].
What is the InChIKey of [2-(2-fluoroethoxy)-2-(2-nitroimidazol-1-yl)ethyl] acetate?
The InChIKey is FDWOVHODPUBZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3O5/c1-7(14)18-6-8(17-5-2-10)12-4-3-11-9(12)13(15)16/h3-4,8H,2,5-6H2,1H3.
What are the key properties of [2-(2-fluoroethoxy)-2-(2-nitroimidazol-1-yl)ethyl] acetate?
[2-(2-fluoroethoxy)-2-(2-nitroimidazol-1-yl)ethyl] acetate has a molecular weight of 261.21 g/mol, XLogP of 0.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoroethoxy)-2-(2-nitroimidazol-1-yl)ethyl] acetate is sourced from PubChem (CID 91092463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).