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

C18H20N2O — CID 3129237

IUPAC6-(4-hexoxyphenyl)pyridine-3-carbonitrile
SMILESCCCCCCOc1ccc(-c2ccc(C#N)cn2)cc1
InChIInChI=1S/C18H20N2O/c1-2-3-4-5-12-21-17-9-7-16(8-10-17)18-11-6-15(13-19)14-20-18/h6-11,14H,2-5,12H2,1H3
InChIKeyDJNIXEJOZSKFOD-UHFFFAOYSA-N
MW280.37 g/mol
LogP4.58
Rot. Bonds7

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

6-(4-hexoxyphenyl)pyridine-3-carbonitrile (PubChem CID 3129237) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 6-(4-hexoxyphenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-hexoxyphenyl)pyridine-3-carbonitrile
PubChem CID3129237
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name6-(4-hexoxyphenyl)pyridine-3-carbonitrile
SMILESCCCCCCOc1ccc(-c2ccc(C#N)cn2)cc1
InChIInChI=1S/C18H20N2O/c1-2-3-4-5-12-21-17-9-7-16(8-10-17)18-11-6-15(13-19)14-20-18/h6-11,14H,2-5,12H2,1H3
InChIKeyDJNIXEJOZSKFOD-UHFFFAOYSA-N
XLogP4.58
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[2-(4-pentoxyphenyl)ethyl]phenyl]pyridine-3-carbonitrile
CID 19841809
2,5-bis(4-hexoxyphenyl)pyrazine
CID 86183417
4-decoxybenzonitrile
CID 19021371
6-[4-[2-(4-pentylphenyl)ethyl]phenyl]pyridine-3-carbonitrile
CID 19842065
2-[4-(4-heptoxyphenyl)phenyl]-5-(4-methylphenyl)pyridine
CID 102122193
5-methyl-2-(4-pentoxyphenyl)pyridine
CID 96893655
5-dodecyl-2-(4-octoxyphenyl)pyridine
CID 139626618
4-(5-heptoxypyrimidin-2-yl)benzonitrile
CID 21388862
3,6-bis(4-decoxyphenyl)pyridazine
CID 101171713
6-[4-(5-cyano-2-pyridinyl)phenyl]pyridine-3-carbonitrile
CID 11849612
4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile
CID 71401201
2-[4-[2-(4-octoxyphenyl)ethyl]phenyl]-5-octylpyridine
CID 19841838

Frequently Asked Questions

What is the IUPAC name of 6-(4-hexoxyphenyl)pyridine-3-carbonitrile?
The IUPAC name of 6-(4-hexoxyphenyl)pyridine-3-carbonitrile (CID 3129237) is 6-(4-hexoxyphenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-hexoxyphenyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(4-hexoxyphenyl)pyridine-3-carbonitrile is CCCCCCOc1ccc(-c2ccc(C#N)cn2)cc1.
What is the InChIKey of 6-(4-hexoxyphenyl)pyridine-3-carbonitrile?
The InChIKey is DJNIXEJOZSKFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-2-3-4-5-12-21-17-9-7-16(8-10-17)18-11-6-15(13-19)14-20-18/h6-11,14H,2-5,12H2,1H3.
What are the key properties of 6-(4-hexoxyphenyl)pyridine-3-carbonitrile?
6-(4-hexoxyphenyl)pyridine-3-carbonitrile has a molecular weight of 280.37 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hexoxyphenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 3129237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).