5-(4-fluorophenyl)peroxypyridine-3-carbonitrile

C12H7FN2O2 — CID 87386211

IUPAC5-(4-fluorophenyl)peroxypyridine-3-carbonitrile
SMILESN#Cc1cncc(OOc2ccc(F)cc2)c1
InChIInChI=1S/C12H7FN2O2/c13-10-1-3-11(4-2-10)16-17-12-5-9(6-14)7-15-8-12/h1-5,7-8H
InChIKeyVATJPVCMAGOBDU-UHFFFAOYSA-N
MW230.20 g/mol
LogP2.47
Rot. Bonds3

About 5-(4-fluorophenyl)peroxypyridine-3-carbonitrile

5-(4-fluorophenyl)peroxypyridine-3-carbonitrile (PubChem CID 87386211) has the molecular formula C12H7FN2O2 and a molecular weight of 230.20 g/mol. Its IUPAC name is 5-(4-fluorophenyl)peroxypyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(4-fluorophenyl)peroxypyridine-3-carbonitrile
PubChem CID87386211
Molecular FormulaC12H7FN2O2
Molecular Weight230.20 g/mol
Exact Mass230.05
IUPAC Name5-(4-fluorophenyl)peroxypyridine-3-carbonitrile
SMILESN#Cc1cncc(OOc2ccc(F)cc2)c1
InChIInChI=1S/C12H7FN2O2/c13-10-1-3-11(4-2-10)16-17-12-5-9(6-14)7-15-8-12/h1-5,7-8H
InChIKeyVATJPVCMAGOBDU-UHFFFAOYSA-N
XLogP2.47
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.20
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)peroxypyridine-3-carbonitrile?
The IUPAC name of 5-(4-fluorophenyl)peroxypyridine-3-carbonitrile (CID 87386211) is 5-(4-fluorophenyl)peroxypyridine-3-carbonitrile.
What is the SMILES notation for 5-(4-fluorophenyl)peroxypyridine-3-carbonitrile?
The canonical SMILES for 5-(4-fluorophenyl)peroxypyridine-3-carbonitrile is N#Cc1cncc(OOc2ccc(F)cc2)c1.
What is the InChIKey of 5-(4-fluorophenyl)peroxypyridine-3-carbonitrile?
The InChIKey is VATJPVCMAGOBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FN2O2/c13-10-1-3-11(4-2-10)16-17-12-5-9(6-14)7-15-8-12/h1-5,7-8H.
What are the key properties of 5-(4-fluorophenyl)peroxypyridine-3-carbonitrile?
5-(4-fluorophenyl)peroxypyridine-3-carbonitrile has a molecular weight of 230.20 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)peroxypyridine-3-carbonitrile is sourced from PubChem (CID 87386211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).