5-(4-acetyl-3-chlorophenyl)pyridine-3-carbonitrile

C14H9ClN2O — CID 82782660

IUPAC5-(4-acetyl-3-chlorophenyl)pyridine-3-carbonitrile
SMILESCC(=O)c1ccc(-c2cncc(C#N)c2)cc1Cl
InChIInChI=1S/C14H9ClN2O/c1-9(18)13-3-2-11(5-14(13)15)12-4-10(6-16)7-17-8-12/h2-5,7-8H,1H3
InChIKeyVIJAQTJLWLIWNS-UHFFFAOYSA-N
MW256.69 g/mol
LogP3.48
Rot. Bonds2

About 5-(4-acetyl-3-chlorophenyl)pyridine-3-carbonitrile

5-(4-acetyl-3-chlorophenyl)pyridine-3-carbonitrile (PubChem CID 82782660) has the molecular formula C14H9ClN2O and a molecular weight of 256.69 g/mol. Its IUPAC name is 5-(4-acetyl-3-chlorophenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(4-acetyl-3-chlorophenyl)pyridine-3-carbonitrile
PubChem CID82782660
Molecular FormulaC14H9ClN2O
Molecular Weight256.69 g/mol
Exact Mass256.04
IUPAC Name5-(4-acetyl-3-chlorophenyl)pyridine-3-carbonitrile
SMILESCC(=O)c1ccc(-c2cncc(C#N)c2)cc1Cl
InChIInChI=1S/C14H9ClN2O/c1-9(18)13-3-2-11(5-14(13)15)12-4-10(6-16)7-17-8-12/h2-5,7-8H,1H3
InChIKeyVIJAQTJLWLIWNS-UHFFFAOYSA-N
XLogP3.48
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-acetyl-3-chlorophenyl)pyridine-3-carbonitrile?
The IUPAC name of 5-(4-acetyl-3-chlorophenyl)pyridine-3-carbonitrile (CID 82782660) is 5-(4-acetyl-3-chlorophenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-(4-acetyl-3-chlorophenyl)pyridine-3-carbonitrile?
The canonical SMILES for 5-(4-acetyl-3-chlorophenyl)pyridine-3-carbonitrile is CC(=O)c1ccc(-c2cncc(C#N)c2)cc1Cl.
What is the InChIKey of 5-(4-acetyl-3-chlorophenyl)pyridine-3-carbonitrile?
The InChIKey is VIJAQTJLWLIWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O/c1-9(18)13-3-2-11(5-14(13)15)12-4-10(6-16)7-17-8-12/h2-5,7-8H,1H3.
What are the key properties of 5-(4-acetyl-3-chlorophenyl)pyridine-3-carbonitrile?
5-(4-acetyl-3-chlorophenyl)pyridine-3-carbonitrile has a molecular weight of 256.69 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetyl-3-chlorophenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 82782660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).