2-[(5,6-difluoro-3-pyridinyl)oxy]-5-formylbenzonitrile

C13H6F2N2O2 — CID 86724166

IUPAC2-[(5,6-difluoro-3-pyridinyl)oxy]-5-formylbenzonitrile
SMILESN#Cc1cc(C=O)ccc1Oc1cnc(F)c(F)c1
InChIInChI=1S/C13H6F2N2O2/c14-11-4-10(6-17-13(11)15)19-12-2-1-8(7-18)3-9(12)5-16/h1-4,6-7H
InChIKeyJQJKDIGIFFGJAT-UHFFFAOYSA-N
MW260.20 g/mol
LogP2.84
Rot. Bonds3

About 2-[(5,6-difluoro-3-pyridinyl)oxy]-5-formylbenzonitrile

2-[(5,6-difluoro-3-pyridinyl)oxy]-5-formylbenzonitrile (PubChem CID 86724166) has the molecular formula C13H6F2N2O2 and a molecular weight of 260.20 g/mol. Its IUPAC name is 2-[(5,6-difluoro-3-pyridinyl)oxy]-5-formylbenzonitrile.

Molecular Properties

Compound Name2-[(5,6-difluoro-3-pyridinyl)oxy]-5-formylbenzonitrile
PubChem CID86724166
Molecular FormulaC13H6F2N2O2
Molecular Weight260.20 g/mol
Exact Mass260.04
IUPAC Name2-[(5,6-difluoro-3-pyridinyl)oxy]-5-formylbenzonitrile
SMILESN#Cc1cc(C=O)ccc1Oc1cnc(F)c(F)c1
InChIInChI=1S/C13H6F2N2O2/c14-11-4-10(6-17-13(11)15)19-12-2-1-8(7-18)3-9(12)5-16/h1-4,6-7H
InChIKeyJQJKDIGIFFGJAT-UHFFFAOYSA-N
XLogP2.84
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-difluoro-3-pyridinyl)oxy]-5-formylbenzonitrile?
The IUPAC name of 2-[(5,6-difluoro-3-pyridinyl)oxy]-5-formylbenzonitrile (CID 86724166) is 2-[(5,6-difluoro-3-pyridinyl)oxy]-5-formylbenzonitrile.
What is the SMILES notation for 2-[(5,6-difluoro-3-pyridinyl)oxy]-5-formylbenzonitrile?
The canonical SMILES for 2-[(5,6-difluoro-3-pyridinyl)oxy]-5-formylbenzonitrile is N#Cc1cc(C=O)ccc1Oc1cnc(F)c(F)c1.
What is the InChIKey of 2-[(5,6-difluoro-3-pyridinyl)oxy]-5-formylbenzonitrile?
The InChIKey is JQJKDIGIFFGJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F2N2O2/c14-11-4-10(6-17-13(11)15)19-12-2-1-8(7-18)3-9(12)5-16/h1-4,6-7H.
What are the key properties of 2-[(5,6-difluoro-3-pyridinyl)oxy]-5-formylbenzonitrile?
2-[(5,6-difluoro-3-pyridinyl)oxy]-5-formylbenzonitrile has a molecular weight of 260.20 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-difluoro-3-pyridinyl)oxy]-5-formylbenzonitrile is sourced from PubChem (CID 86724166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).