2-chloro-6-(4-hexoxyphenyl)pyridine-3-carbonitrile

C18H19ClN2O — CID 3126291

IUPAC2-chloro-6-(4-hexoxyphenyl)pyridine-3-carbonitrile
SMILESCCCCCCOc1ccc(-c2ccc(C#N)c(Cl)n2)cc1
InChIInChI=1S/C18H19ClN2O/c1-2-3-4-5-12-22-16-9-6-14(7-10-16)17-11-8-15(13-20)18(19)21-17/h6-11H,2-5,12H2,1H3
InChIKeyYSHARHZWDOLSTA-UHFFFAOYSA-N
MW314.82 g/mol
LogP5.23
Rot. Bonds7

About 2-chloro-6-(4-hexoxyphenyl)pyridine-3-carbonitrile

2-chloro-6-(4-hexoxyphenyl)pyridine-3-carbonitrile (PubChem CID 3126291) has the molecular formula C18H19ClN2O and a molecular weight of 314.82 g/mol. Its IUPAC name is 2-chloro-6-(4-hexoxyphenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-6-(4-hexoxyphenyl)pyridine-3-carbonitrile
PubChem CID3126291
Molecular FormulaC18H19ClN2O
Molecular Weight314.82 g/mol
Exact Mass314.12
IUPAC Name2-chloro-6-(4-hexoxyphenyl)pyridine-3-carbonitrile
SMILESCCCCCCOc1ccc(-c2ccc(C#N)c(Cl)n2)cc1
InChIInChI=1S/C18H19ClN2O/c1-2-3-4-5-12-22-16-9-6-14(7-10-16)17-11-8-15(13-20)18(19)21-17/h6-11H,2-5,12H2,1H3
InChIKeyYSHARHZWDOLSTA-UHFFFAOYSA-N
XLogP5.23
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.82
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(4-hexoxyphenyl)pyridine-3-carbonitrile?
The IUPAC name of 2-chloro-6-(4-hexoxyphenyl)pyridine-3-carbonitrile (CID 3126291) is 2-chloro-6-(4-hexoxyphenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-6-(4-hexoxyphenyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-6-(4-hexoxyphenyl)pyridine-3-carbonitrile is CCCCCCOc1ccc(-c2ccc(C#N)c(Cl)n2)cc1.
What is the InChIKey of 2-chloro-6-(4-hexoxyphenyl)pyridine-3-carbonitrile?
The InChIKey is YSHARHZWDOLSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O/c1-2-3-4-5-12-22-16-9-6-14(7-10-16)17-11-8-15(13-20)18(19)21-17/h6-11H,2-5,12H2,1H3.
What are the key properties of 2-chloro-6-(4-hexoxyphenyl)pyridine-3-carbonitrile?
2-chloro-6-(4-hexoxyphenyl)pyridine-3-carbonitrile has a molecular weight of 314.82 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(4-hexoxyphenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 3126291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).