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

C19H21ClN2O — CID 2325664

IUPAC2-chloro-6-(4-heptoxyphenyl)pyridine-3-carbonitrile
SMILESCCCCCCCOc1ccc(-c2ccc(C#N)c(Cl)n2)cc1
InChIInChI=1S/C19H21ClN2O/c1-2-3-4-5-6-13-23-17-10-7-15(8-11-17)18-12-9-16(14-21)19(20)22-18/h7-12H,2-6,13H2,1H3
InChIKeyZQWYYVYONRBYEU-UHFFFAOYSA-N
MW328.84 g/mol
LogP5.62
Rot. Bonds8

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

2-chloro-6-(4-heptoxyphenyl)pyridine-3-carbonitrile (PubChem CID 2325664) has the molecular formula C19H21ClN2O and a molecular weight of 328.84 g/mol. Its IUPAC name is 2-chloro-6-(4-heptoxyphenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-6-(4-heptoxyphenyl)pyridine-3-carbonitrile
PubChem CID2325664
Molecular FormulaC19H21ClN2O
Molecular Weight328.84 g/mol
Exact Mass328.13
IUPAC Name2-chloro-6-(4-heptoxyphenyl)pyridine-3-carbonitrile
SMILESCCCCCCCOc1ccc(-c2ccc(C#N)c(Cl)n2)cc1
InChIInChI=1S/C19H21ClN2O/c1-2-3-4-5-6-13-23-17-10-7-15(8-11-17)18-12-9-16(14-21)19(20)22-18/h7-12H,2-6,13H2,1H3
InChIKeyZQWYYVYONRBYEU-UHFFFAOYSA-N
XLogP5.62
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.84
LogP ≤ 55.62
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-heptoxyphenyl)pyridine-3-carbonitrile?
The IUPAC name of 2-chloro-6-(4-heptoxyphenyl)pyridine-3-carbonitrile (CID 2325664) is 2-chloro-6-(4-heptoxyphenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-6-(4-heptoxyphenyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-6-(4-heptoxyphenyl)pyridine-3-carbonitrile is CCCCCCCOc1ccc(-c2ccc(C#N)c(Cl)n2)cc1.
What is the InChIKey of 2-chloro-6-(4-heptoxyphenyl)pyridine-3-carbonitrile?
The InChIKey is ZQWYYVYONRBYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O/c1-2-3-4-5-6-13-23-17-10-7-15(8-11-17)18-12-9-16(14-21)19(20)22-18/h7-12H,2-6,13H2,1H3.
What are the key properties of 2-chloro-6-(4-heptoxyphenyl)pyridine-3-carbonitrile?
2-chloro-6-(4-heptoxyphenyl)pyridine-3-carbonitrile has a molecular weight of 328.84 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(4-heptoxyphenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 2325664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).