[3-(18F)fluoro-2-[(2-nitroimidazol-1-yl)methoxy]propyl] acetate

C9H12FN3O5 — CID 10220814

IUPAC[3-(18F)fluoro-2-[(2-nitroimidazol-1-yl)methoxy]propyl] acetate
SMILESCC(=O)OCC(C[18F])OCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C9H12FN3O5/c1-7(14)17-5-8(4-10)18-6-12-3-2-11-9(12)13(15)16/h2-3,8H,4-6H2,1H3/i10-1
InChIKeyHRCSUPSQJGKPBR-LMANFOLPSA-N
MW260.21 g/mol
LogP0.67
Rot. Bonds7

About [3-(18F)fluoro-2-[(2-nitroimidazol-1-yl)methoxy]propyl] acetate

[3-(18F)fluoro-2-[(2-nitroimidazol-1-yl)methoxy]propyl] acetate (PubChem CID 10220814) has the molecular formula C9H12FN3O5 and a molecular weight of 260.21 g/mol. Its IUPAC name is [3-(18F)fluoro-2-[(2-nitroimidazol-1-yl)methoxy]propyl] acetate.

Molecular Properties

Compound Name[3-(18F)fluoro-2-[(2-nitroimidazol-1-yl)methoxy]propyl] acetate
PubChem CID10220814
Molecular FormulaC9H12FN3O5
Molecular Weight260.21 g/mol
Exact Mass260.08
IUPAC Name[3-(18F)fluoro-2-[(2-nitroimidazol-1-yl)methoxy]propyl] acetate
SMILESCC(=O)OCC(C[18F])OCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C9H12FN3O5/c1-7(14)17-5-8(4-10)18-6-12-3-2-11-9(12)13(15)16/h2-3,8H,4-6H2,1H3/i10-1
InChIKeyHRCSUPSQJGKPBR-LMANFOLPSA-N
XLogP0.67
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 50.67
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 [3-(18F)fluoro-2-[(2-nitroimidazol-1-yl)methoxy]propyl] acetate?
The IUPAC name of [3-(18F)fluoro-2-[(2-nitroimidazol-1-yl)methoxy]propyl] acetate (CID 10220814) is [3-(18F)fluoro-2-[(2-nitroimidazol-1-yl)methoxy]propyl] acetate.
What is the SMILES notation for [3-(18F)fluoro-2-[(2-nitroimidazol-1-yl)methoxy]propyl] acetate?
The canonical SMILES for [3-(18F)fluoro-2-[(2-nitroimidazol-1-yl)methoxy]propyl] acetate is CC(=O)OCC(C[18F])OCn1ccnc1[N+](=O)[O-].
What is the InChIKey of [3-(18F)fluoro-2-[(2-nitroimidazol-1-yl)methoxy]propyl] acetate?
The InChIKey is HRCSUPSQJGKPBR-LMANFOLPSA-N. The full InChI is InChI=1S/C9H12FN3O5/c1-7(14)17-5-8(4-10)18-6-12-3-2-11-9(12)13(15)16/h2-3,8H,4-6H2,1H3/i10-1.
What are the key properties of [3-(18F)fluoro-2-[(2-nitroimidazol-1-yl)methoxy]propyl] acetate?
[3-(18F)fluoro-2-[(2-nitroimidazol-1-yl)methoxy]propyl] acetate has a molecular weight of 260.21 g/mol, XLogP of 0.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(18F)fluoro-2-[(2-nitroimidazol-1-yl)methoxy]propyl] acetate is sourced from PubChem (CID 10220814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).