3-[2-fluoro-3-(2-nitroimidazol-1-yl)propoxy]propane-1,2-diol

C9H14FN3O5 — CID 14853133

IUPAC3-[2-fluoro-3-(2-nitroimidazol-1-yl)propoxy]propane-1,2-diol
SMILESO=[N+]([O-])c1nccn1CC(F)COCC(O)CO
InChIInChI=1S/C9H14FN3O5/c10-7(5-18-6-8(15)4-14)3-12-2-1-11-9(12)13(16)17/h1-2,7-8,14-15H,3-6H2
InChIKeyHTCYJLCCJDOCER-UHFFFAOYSA-N
MW263.22 g/mol
LogP-0.50
Rot. Bonds8

About 3-[2-fluoro-3-(2-nitroimidazol-1-yl)propoxy]propane-1,2-diol

3-[2-fluoro-3-(2-nitroimidazol-1-yl)propoxy]propane-1,2-diol (PubChem CID 14853133) has the molecular formula C9H14FN3O5 and a molecular weight of 263.22 g/mol. Its IUPAC name is 3-[2-fluoro-3-(2-nitroimidazol-1-yl)propoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-fluoro-3-(2-nitroimidazol-1-yl)propoxy]propane-1,2-diol
PubChem CID14853133
Molecular FormulaC9H14FN3O5
Molecular Weight263.22 g/mol
Exact Mass263.09
IUPAC Name3-[2-fluoro-3-(2-nitroimidazol-1-yl)propoxy]propane-1,2-diol
SMILESO=[N+]([O-])c1nccn1CC(F)COCC(O)CO
InChIInChI=1S/C9H14FN3O5/c10-7(5-18-6-8(15)4-14)3-12-2-1-11-9(12)13(16)17/h1-2,7-8,14-15H,3-6H2
InChIKeyHTCYJLCCJDOCER-UHFFFAOYSA-N
XLogP-0.50
TPSA110.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
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-[2-fluoro-3-(2-nitroimidazol-1-yl)propoxy]propane-1,2-diol?
The IUPAC name of 3-[2-fluoro-3-(2-nitroimidazol-1-yl)propoxy]propane-1,2-diol (CID 14853133) is 3-[2-fluoro-3-(2-nitroimidazol-1-yl)propoxy]propane-1,2-diol.
What is the SMILES notation for 3-[2-fluoro-3-(2-nitroimidazol-1-yl)propoxy]propane-1,2-diol?
The canonical SMILES for 3-[2-fluoro-3-(2-nitroimidazol-1-yl)propoxy]propane-1,2-diol is O=[N+]([O-])c1nccn1CC(F)COCC(O)CO.
What is the InChIKey of 3-[2-fluoro-3-(2-nitroimidazol-1-yl)propoxy]propane-1,2-diol?
The InChIKey is HTCYJLCCJDOCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN3O5/c10-7(5-18-6-8(15)4-14)3-12-2-1-11-9(12)13(16)17/h1-2,7-8,14-15H,3-6H2.
What are the key properties of 3-[2-fluoro-3-(2-nitroimidazol-1-yl)propoxy]propane-1,2-diol?
3-[2-fluoro-3-(2-nitroimidazol-1-yl)propoxy]propane-1,2-diol has a molecular weight of 263.22 g/mol, XLogP of -0.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-3-(2-nitroimidazol-1-yl)propoxy]propane-1,2-diol is sourced from PubChem (CID 14853133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).