3-methoxy-5-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile

C13H7Cl3N2O2 — CID 103566717

IUPAC3-methoxy-5-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile
SMILESCOc1cc(C#N)cc(Oc2nc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C13H7Cl3N2O2/c1-19-8-2-7(6-17)3-9(4-8)20-13-11(15)5-10(14)12(16)18-13/h2-5H,1H3
InChIKeyXJAMWUYOPZPVNW-UHFFFAOYSA-N
MW329.57 g/mol
LogP4.71
Rot. Bonds3

About 3-methoxy-5-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile

3-methoxy-5-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile (PubChem CID 103566717) has the molecular formula C13H7Cl3N2O2 and a molecular weight of 329.57 g/mol. Its IUPAC name is 3-methoxy-5-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile.

Molecular Properties

Compound Name3-methoxy-5-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile
PubChem CID103566717
Molecular FormulaC13H7Cl3N2O2
Molecular Weight329.57 g/mol
Exact Mass327.96
IUPAC Name3-methoxy-5-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile
SMILESCOc1cc(C#N)cc(Oc2nc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C13H7Cl3N2O2/c1-19-8-2-7(6-17)3-9(4-8)20-13-11(15)5-10(14)12(16)18-13/h2-5H,1H3
InChIKeyXJAMWUYOPZPVNW-UHFFFAOYSA-N
XLogP4.71
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.57
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile
CID 102749502
3-(5-chloro-2-hydrazinylpyrimidin-4-yl)oxy-5-methoxybenzonitrile
CID 103568494
3-[6-chloro-5-(chloromethyl)pyrimidin-4-yl]oxy-5-methoxybenzonitrile
CID 107089459
3-(6-chloro-5-ethylpyrimidin-4-yl)oxy-5-methoxybenzonitrile
CID 103566732
3-(3-amino-5-methoxyphenoxy)-5-methoxybenzonitrile
CID 103566372
3-(6-chloro-2-propan-2-ylpyrimidin-4-yl)oxy-5-methoxybenzonitrile
CID 103566735
3-(4-amino-2-chlorophenoxy)-5-methoxybenzonitrile
CID 103566323
3-[(5-chloro-2-pyridinyl)oxy]-5-methoxybenzonitrile
CID 103568115
3-(2-amino-6-chlorophenoxy)-5-methoxybenzonitrile
CID 103566366
3-nitro-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile
CID 102749640
3-[(3-amino-5-bromo-2-pyridinyl)oxy]-5-methoxybenzonitrile
CID 103566354
3-chloro-2-(3,5-dimethoxyphenoxy)pyridine-4-carbonitrile
CID 107058963

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile?
The IUPAC name of 3-methoxy-5-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile (CID 103566717) is 3-methoxy-5-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile.
What is the SMILES notation for 3-methoxy-5-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile?
The canonical SMILES for 3-methoxy-5-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile is COc1cc(C#N)cc(Oc2nc(Cl)c(Cl)cc2Cl)c1.
What is the InChIKey of 3-methoxy-5-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile?
The InChIKey is XJAMWUYOPZPVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl3N2O2/c1-19-8-2-7(6-17)3-9(4-8)20-13-11(15)5-10(14)12(16)18-13/h2-5H,1H3.
What are the key properties of 3-methoxy-5-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile?
3-methoxy-5-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile has a molecular weight of 329.57 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile is sourced from PubChem (CID 103566717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).