3-methoxy-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile

C13H7Cl3N2O2 — CID 102749502

IUPAC3-methoxy-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile
SMILESCOc1cc(C#N)ccc1Oc1nc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H7Cl3N2O2/c1-19-11-4-7(6-17)2-3-10(11)20-13-9(15)5-8(14)12(16)18-13/h2-5H,1H3
InChIKeyVZBCQFRCULKMJZ-UHFFFAOYSA-N
MW329.57 g/mol
LogP4.71
Rot. Bonds3

About 3-methoxy-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile

3-methoxy-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile (PubChem CID 102749502) has the molecular formula C13H7Cl3N2O2 and a molecular weight of 329.57 g/mol. Its IUPAC name is 3-methoxy-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile
PubChem CID102749502
Molecular FormulaC13H7Cl3N2O2
Molecular Weight329.57 g/mol
Exact Mass327.96
IUPAC Name3-methoxy-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile
SMILESCOc1cc(C#N)ccc1Oc1nc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H7Cl3N2O2/c1-19-11-4-7(6-17)2-3-10(11)20-13-9(15)5-8(14)12(16)18-13/h2-5H,1H3
InChIKeyVZBCQFRCULKMJZ-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-nitro-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile
CID 102749640
3-methoxy-5-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile
CID 103566717
3-chloro-4-(4-fluoro-2-methoxyphenoxy)benzonitrile
CID 11644815
5-amino-6-(4-cyano-2-methoxyphenoxy)pyridine-2-carboxamide
CID 114408412
4-(2-chloro-4-nitrophenoxy)-3-methoxybenzonitrile
CID 9195338
2-(4-cyano-2-methoxyphenoxy)-4-methylbenzonitrile
CID 62303478
4-[(3-amino-2-pyridinyl)oxy]-3-methoxybenzonitrile
CID 16781104
5-(4-cyano-2-methoxyphenoxy)pyridine-2-carbonitrile
CID 115487862
3-(6-amino-3,5-dichloro-2-pyridinyl)-4-methoxybenzonitrile
CID 106951535
4-(5-aminopyrimidin-4-yl)oxy-3-methoxybenzonitrile
CID 79915853
(4-cyano-2-methoxyphenyl) 3,6-dichloropyridine-2-carboxylate
CID 26892156
3-methoxy-4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)oxybenzonitrile
CID 9195351

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile?
The IUPAC name of 3-methoxy-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile (CID 102749502) is 3-methoxy-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile.
What is the SMILES notation for 3-methoxy-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile?
The canonical SMILES for 3-methoxy-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile is COc1cc(C#N)ccc1Oc1nc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 3-methoxy-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile?
The InChIKey is VZBCQFRCULKMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl3N2O2/c1-19-11-4-7(6-17)2-3-10(11)20-13-9(15)5-8(14)12(16)18-13/h2-5H,1H3.
What are the key properties of 3-methoxy-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile?
3-methoxy-4-[(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-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile is sourced from PubChem (CID 102749502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).