2-acetyl-4-(4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile

C16H11N3O3 — CID 2797741

IUPAC2-acetyl-4-(4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(C(C)=O)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C16H11N3O3/c1-9(20)15-12(7-17)14(13(8-18)16(21)19-15)10-3-5-11(22-2)6-4-10/h3-6H,1-2H3,(H,19,21)
InChIKeyKHAWLBQMFUOIEZ-UHFFFAOYSA-N
MW293.28 g/mol
LogP2.00
Rot. Bonds3

About 2-acetyl-4-(4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile

2-acetyl-4-(4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile (PubChem CID 2797741) has the molecular formula C16H11N3O3 and a molecular weight of 293.28 g/mol. Its IUPAC name is 2-acetyl-4-(4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-acetyl-4-(4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
PubChem CID2797741
Molecular FormulaC16H11N3O3
Molecular Weight293.28 g/mol
Exact Mass293.08
IUPAC Name2-acetyl-4-(4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(C(C)=O)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C16H11N3O3/c1-9(20)15-12(7-17)14(13(8-18)16(21)19-15)10-3-5-11(22-2)6-4-10/h3-6H,1-2H3,(H,19,21)
InChIKeyKHAWLBQMFUOIEZ-UHFFFAOYSA-N
XLogP2.00
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-(4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-acetyl-4-(4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile (CID 2797741) is 2-acetyl-4-(4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-acetyl-4-(4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-acetyl-4-(4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile is COc1ccc(-c2c(C#N)c(C(C)=O)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 2-acetyl-4-(4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The InChIKey is KHAWLBQMFUOIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O3/c1-9(20)15-12(7-17)14(13(8-18)16(21)19-15)10-3-5-11(22-2)6-4-10/h3-6H,1-2H3,(H,19,21).
What are the key properties of 2-acetyl-4-(4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
2-acetyl-4-(4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile has a molecular weight of 293.28 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-(4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 2797741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).