[2-fluoro-3-(2-nitroimidazol-1-yl)propyl] acetate

C8H10FN3O4 — CID 15077085

IUPAC[2-fluoro-3-(2-nitroimidazol-1-yl)propyl] acetate
SMILESCC(=O)OCC(F)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C8H10FN3O4/c1-6(13)16-5-7(9)4-11-3-2-10-8(11)12(14)15/h2-3,7H,4-5H2,1H3
InChIKeyLVDXFAKATVTHEI-UHFFFAOYSA-N
MW231.18 g/mol
LogP0.69
Rot. Bonds5

About [2-fluoro-3-(2-nitroimidazol-1-yl)propyl] acetate

[2-fluoro-3-(2-nitroimidazol-1-yl)propyl] acetate (PubChem CID 15077085) has the molecular formula C8H10FN3O4 and a molecular weight of 231.18 g/mol. Its IUPAC name is [2-fluoro-3-(2-nitroimidazol-1-yl)propyl] acetate.

Molecular Properties

Compound Name[2-fluoro-3-(2-nitroimidazol-1-yl)propyl] acetate
PubChem CID15077085
Molecular FormulaC8H10FN3O4
Molecular Weight231.18 g/mol
Exact Mass231.07
IUPAC Name[2-fluoro-3-(2-nitroimidazol-1-yl)propyl] acetate
SMILESCC(=O)OCC(F)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C8H10FN3O4/c1-6(13)16-5-7(9)4-11-3-2-10-8(11)12(14)15/h2-3,7H,4-5H2,1H3
InChIKeyLVDXFAKATVTHEI-UHFFFAOYSA-N
XLogP0.69
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.18
LogP ≤ 50.69
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 [2-fluoro-3-(2-nitroimidazol-1-yl)propyl] acetate?
The IUPAC name of [2-fluoro-3-(2-nitroimidazol-1-yl)propyl] acetate (CID 15077085) is [2-fluoro-3-(2-nitroimidazol-1-yl)propyl] acetate.
What is the SMILES notation for [2-fluoro-3-(2-nitroimidazol-1-yl)propyl] acetate?
The canonical SMILES for [2-fluoro-3-(2-nitroimidazol-1-yl)propyl] acetate is CC(=O)OCC(F)Cn1ccnc1[N+](=O)[O-].
What is the InChIKey of [2-fluoro-3-(2-nitroimidazol-1-yl)propyl] acetate?
The InChIKey is LVDXFAKATVTHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10FN3O4/c1-6(13)16-5-7(9)4-11-3-2-10-8(11)12(14)15/h2-3,7H,4-5H2,1H3.
What are the key properties of [2-fluoro-3-(2-nitroimidazol-1-yl)propyl] acetate?
[2-fluoro-3-(2-nitroimidazol-1-yl)propyl] acetate has a molecular weight of 231.18 g/mol, XLogP of 0.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-(2-nitroimidazol-1-yl)propyl] acetate is sourced from PubChem (CID 15077085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).