5-(3-chlorophenyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile

C15H11ClN2O — CID 1479137

IUPAC5-(3-chlorophenyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
SMILESC=CCn1cc(-c2cccc(Cl)c2)cc(C#N)c1=O
InChIInChI=1S/C15H11ClN2O/c1-2-6-18-10-13(7-12(9-17)15(18)19)11-4-3-5-14(16)8-11/h2-5,7-8,10H,1,6H2
InChIKeyREVHNBJGBPSKTN-UHFFFAOYSA-N
MW270.72 g/mol
LogP3.23
Rot. Bonds3

About 5-(3-chlorophenyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile

5-(3-chlorophenyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile (PubChem CID 1479137) has the molecular formula C15H11ClN2O and a molecular weight of 270.72 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(3-chlorophenyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
PubChem CID1479137
Molecular FormulaC15H11ClN2O
Molecular Weight270.72 g/mol
Exact Mass270.06
IUPAC Name5-(3-chlorophenyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
SMILESC=CCn1cc(-c2cccc(Cl)c2)cc(C#N)c1=O
InChIInChI=1S/C15H11ClN2O/c1-2-6-18-10-13(7-12(9-17)15(18)19)11-4-3-5-14(16)8-11/h2-5,7-8,10H,1,6H2
InChIKeyREVHNBJGBPSKTN-UHFFFAOYSA-N
XLogP3.23
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
The IUPAC name of 5-(3-chlorophenyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile (CID 1479137) is 5-(3-chlorophenyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile.
What is the SMILES notation for 5-(3-chlorophenyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
The canonical SMILES for 5-(3-chlorophenyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile is C=CCn1cc(-c2cccc(Cl)c2)cc(C#N)c1=O.
What is the InChIKey of 5-(3-chlorophenyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
The InChIKey is REVHNBJGBPSKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O/c1-2-6-18-10-13(7-12(9-17)15(18)19)11-4-3-5-14(16)8-11/h2-5,7-8,10H,1,6H2.
What are the key properties of 5-(3-chlorophenyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
5-(3-chlorophenyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile has a molecular weight of 270.72 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile is sourced from PubChem (CID 1479137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).