6-chloro-5-(4-methoxyphenyl)pyridine-3-carbonitrile

C13H9ClN2O — CID 86588577

IUPAC6-chloro-5-(4-methoxyphenyl)pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(C#N)cnc2Cl)cc1
InChIInChI=1S/C13H9ClN2O/c1-17-11-4-2-10(3-5-11)12-6-9(7-15)8-16-13(12)14/h2-6,8H,1H3
InChIKeyPJULUGIKVCAAEL-UHFFFAOYSA-N
MW244.68 g/mol
LogP3.28
Rot. Bonds2

About 6-chloro-5-(4-methoxyphenyl)pyridine-3-carbonitrile

6-chloro-5-(4-methoxyphenyl)pyridine-3-carbonitrile (PubChem CID 86588577) has the molecular formula C13H9ClN2O and a molecular weight of 244.68 g/mol. Its IUPAC name is 6-chloro-5-(4-methoxyphenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-5-(4-methoxyphenyl)pyridine-3-carbonitrile
PubChem CID86588577
Molecular FormulaC13H9ClN2O
Molecular Weight244.68 g/mol
Exact Mass244.04
IUPAC Name6-chloro-5-(4-methoxyphenyl)pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(C#N)cnc2Cl)cc1
InChIInChI=1S/C13H9ClN2O/c1-17-11-4-2-10(3-5-11)12-6-9(7-15)8-16-13(12)14/h2-6,8H,1H3
InChIKeyPJULUGIKVCAAEL-UHFFFAOYSA-N
XLogP3.28
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(4-methoxyphenyl)pyridine-3-carbonitrile?
The IUPAC name of 6-chloro-5-(4-methoxyphenyl)pyridine-3-carbonitrile (CID 86588577) is 6-chloro-5-(4-methoxyphenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-chloro-5-(4-methoxyphenyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-chloro-5-(4-methoxyphenyl)pyridine-3-carbonitrile is COc1ccc(-c2cc(C#N)cnc2Cl)cc1.
What is the InChIKey of 6-chloro-5-(4-methoxyphenyl)pyridine-3-carbonitrile?
The InChIKey is PJULUGIKVCAAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O/c1-17-11-4-2-10(3-5-11)12-6-9(7-15)8-16-13(12)14/h2-6,8H,1H3.
What are the key properties of 6-chloro-5-(4-methoxyphenyl)pyridine-3-carbonitrile?
6-chloro-5-(4-methoxyphenyl)pyridine-3-carbonitrile has a molecular weight of 244.68 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(4-methoxyphenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 86588577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).