2-[5-methoxy-6-(2,3,6-trichlorophenyl)-2-pyridinyl]acetonitrile

C14H9Cl3N2O — CID 133094290

IUPAC2-[5-methoxy-6-(2,3,6-trichlorophenyl)-2-pyridinyl]acetonitrile
SMILESCOc1ccc(CC#N)nc1-c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C14H9Cl3N2O/c1-20-11-5-2-8(6-7-18)19-14(11)12-9(15)3-4-10(16)13(12)17/h2-5H,6H2,1H3
InChIKeyWWXSCZJGFODQHE-UHFFFAOYSA-N
MW327.60 g/mol
LogP4.78
Rot. Bonds3

About 2-[5-methoxy-6-(2,3,6-trichlorophenyl)-2-pyridinyl]acetonitrile

2-[5-methoxy-6-(2,3,6-trichlorophenyl)-2-pyridinyl]acetonitrile (PubChem CID 133094290) has the molecular formula C14H9Cl3N2O and a molecular weight of 327.60 g/mol. Its IUPAC name is 2-[5-methoxy-6-(2,3,6-trichlorophenyl)-2-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[5-methoxy-6-(2,3,6-trichlorophenyl)-2-pyridinyl]acetonitrile
PubChem CID133094290
Molecular FormulaC14H9Cl3N2O
Molecular Weight327.60 g/mol
Exact Mass325.98
IUPAC Name2-[5-methoxy-6-(2,3,6-trichlorophenyl)-2-pyridinyl]acetonitrile
SMILESCOc1ccc(CC#N)nc1-c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C14H9Cl3N2O/c1-20-11-5-2-8(6-7-18)19-14(11)12-9(15)3-4-10(16)13(12)17/h2-5H,6H2,1H3
InChIKeyWWXSCZJGFODQHE-UHFFFAOYSA-N
XLogP4.78
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.60
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[5-methoxy-6-(2,3,4-trichlorophenyl)-2-pyridinyl]acetonitrile
CID 134636450
2-[5-chloro-6-(2,6-dichlorophenyl)-2-pyridinyl]acetonitrile
CID 133094318
2-[5-chloro-6-(2,3,4-trichlorophenyl)-2-pyridinyl]acetonitrile
CID 134625706
2-[6-amino-5-(2,3,6-trichlorophenyl)-2-pyridinyl]acetonitrile
CID 119003960
2-[6-(4-fluoro-2,3-dimethylphenyl)-5-methoxy-2-pyridinyl]acetonitrile
CID 144796289
2-(8-methoxyquinolin-2-yl)acetonitrile
CID 82241154
2-[5-amino-6-(2,3-dichlorophenyl)-2-pyridinyl]acetonitrile
CID 133094500
2-[5-fluoro-6-(2,3,5-trichlorophenyl)-2-pyridinyl]acetonitrile
CID 134637614
2-[5-amino-6-(3,4-dichlorophenyl)-2-pyridinyl]acetonitrile
CID 133094408
2-[6-(2,5-dichlorophenyl)-5-fluoro-2-pyridinyl]acetonitrile
CID 133094529
2-(5,7-dimethoxyquinolin-2-yl)acetonitrile
CID 84625416
2-(5-fluoro-6-methoxy-2-pyridinyl)acetonitrile
CID 84765026

Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-6-(2,3,6-trichlorophenyl)-2-pyridinyl]acetonitrile?
The IUPAC name of 2-[5-methoxy-6-(2,3,6-trichlorophenyl)-2-pyridinyl]acetonitrile (CID 133094290) is 2-[5-methoxy-6-(2,3,6-trichlorophenyl)-2-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[5-methoxy-6-(2,3,6-trichlorophenyl)-2-pyridinyl]acetonitrile?
The canonical SMILES for 2-[5-methoxy-6-(2,3,6-trichlorophenyl)-2-pyridinyl]acetonitrile is COc1ccc(CC#N)nc1-c1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 2-[5-methoxy-6-(2,3,6-trichlorophenyl)-2-pyridinyl]acetonitrile?
The InChIKey is WWXSCZJGFODQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl3N2O/c1-20-11-5-2-8(6-7-18)19-14(11)12-9(15)3-4-10(16)13(12)17/h2-5H,6H2,1H3.
What are the key properties of 2-[5-methoxy-6-(2,3,6-trichlorophenyl)-2-pyridinyl]acetonitrile?
2-[5-methoxy-6-(2,3,6-trichlorophenyl)-2-pyridinyl]acetonitrile has a molecular weight of 327.60 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-6-(2,3,6-trichlorophenyl)-2-pyridinyl]acetonitrile is sourced from PubChem (CID 133094290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).