6-(3-fluorophenoxy)-3-nitropyridine-2-carbonitrile

C12H6FN3O3 — CID 133499943

IUPAC6-(3-fluorophenoxy)-3-nitropyridine-2-carbonitrile
SMILESN#Cc1nc(Oc2cccc(F)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H6FN3O3/c13-8-2-1-3-9(6-8)19-12-5-4-11(16(17)18)10(7-14)15-12/h1-6H
InChIKeyWBJMXHLHJNLZQA-UHFFFAOYSA-N
MW259.20 g/mol
LogP2.79
Rot. Bonds3

About 6-(3-fluorophenoxy)-3-nitropyridine-2-carbonitrile

6-(3-fluorophenoxy)-3-nitropyridine-2-carbonitrile (PubChem CID 133499943) has the molecular formula C12H6FN3O3 and a molecular weight of 259.20 g/mol. Its IUPAC name is 6-(3-fluorophenoxy)-3-nitropyridine-2-carbonitrile.

Molecular Properties

Compound Name6-(3-fluorophenoxy)-3-nitropyridine-2-carbonitrile
PubChem CID133499943
Molecular FormulaC12H6FN3O3
Molecular Weight259.20 g/mol
Exact Mass259.04
IUPAC Name6-(3-fluorophenoxy)-3-nitropyridine-2-carbonitrile
SMILESN#Cc1nc(Oc2cccc(F)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H6FN3O3/c13-8-2-1-3-9(6-8)19-12-5-4-11(16(17)18)10(7-14)15-12/h1-6H
InChIKeyWBJMXHLHJNLZQA-UHFFFAOYSA-N
XLogP2.79
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.20
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 6-(3-fluorophenoxy)-3-nitropyridine-2-carbonitrile?
The IUPAC name of 6-(3-fluorophenoxy)-3-nitropyridine-2-carbonitrile (CID 133499943) is 6-(3-fluorophenoxy)-3-nitropyridine-2-carbonitrile.
What is the SMILES notation for 6-(3-fluorophenoxy)-3-nitropyridine-2-carbonitrile?
The canonical SMILES for 6-(3-fluorophenoxy)-3-nitropyridine-2-carbonitrile is N#Cc1nc(Oc2cccc(F)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 6-(3-fluorophenoxy)-3-nitropyridine-2-carbonitrile?
The InChIKey is WBJMXHLHJNLZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6FN3O3/c13-8-2-1-3-9(6-8)19-12-5-4-11(16(17)18)10(7-14)15-12/h1-6H.
What are the key properties of 6-(3-fluorophenoxy)-3-nitropyridine-2-carbonitrile?
6-(3-fluorophenoxy)-3-nitropyridine-2-carbonitrile has a molecular weight of 259.20 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenoxy)-3-nitropyridine-2-carbonitrile is sourced from PubChem (CID 133499943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).