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

C19H22N2O — CID 3126290

IUPAC6-(4-heptoxyphenyl)pyridine-3-carbonitrile
SMILESCCCCCCCOc1ccc(-c2ccc(C#N)cn2)cc1
InChIInChI=1S/C19H22N2O/c1-2-3-4-5-6-13-22-18-10-8-17(9-11-18)19-12-7-16(14-20)15-21-19/h7-12,15H,2-6,13H2,1H3
InChIKeyPDEYNIQMZJWFNN-UHFFFAOYSA-N
MW294.40 g/mol
LogP4.97
Rot. Bonds8

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

6-(4-heptoxyphenyl)pyridine-3-carbonitrile (PubChem CID 3126290) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is 6-(4-heptoxyphenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-heptoxyphenyl)pyridine-3-carbonitrile
PubChem CID3126290
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name6-(4-heptoxyphenyl)pyridine-3-carbonitrile
SMILESCCCCCCCOc1ccc(-c2ccc(C#N)cn2)cc1
InChIInChI=1S/C19H22N2O/c1-2-3-4-5-6-13-22-18-10-8-17(9-11-18)19-12-7-16(14-20)15-21-19/h7-12,15H,2-6,13H2,1H3
InChIKeyPDEYNIQMZJWFNN-UHFFFAOYSA-N
XLogP4.97
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 54.97
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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Frequently Asked Questions

What is the IUPAC name of 6-(4-heptoxyphenyl)pyridine-3-carbonitrile?
The IUPAC name of 6-(4-heptoxyphenyl)pyridine-3-carbonitrile (CID 3126290) is 6-(4-heptoxyphenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-heptoxyphenyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(4-heptoxyphenyl)pyridine-3-carbonitrile is CCCCCCCOc1ccc(-c2ccc(C#N)cn2)cc1.
What is the InChIKey of 6-(4-heptoxyphenyl)pyridine-3-carbonitrile?
The InChIKey is PDEYNIQMZJWFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O/c1-2-3-4-5-6-13-22-18-10-8-17(9-11-18)19-12-7-16(14-20)15-21-19/h7-12,15H,2-6,13H2,1H3.
What are the key properties of 6-(4-heptoxyphenyl)pyridine-3-carbonitrile?
6-(4-heptoxyphenyl)pyridine-3-carbonitrile has a molecular weight of 294.40 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-heptoxyphenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 3126290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).