4-[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

C21H16N2O4 — CID 168585647

About 4-[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

4-[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 168585647) has the molecular formula C21H16N2O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is 4-[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• PubChem CID: 168585647
• Molecular Formula: C21H16N2O4
• Molecular Weight: 360.37 g/mol
• Exact Mass: 360.11
• IUPAC Name: 4-[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• SMILES: COc1ccc(-c2cc3c(cc2-c2cc(C)[nH]c(=O)c2C#N)OCO3)cc1
• InChI: InChI=1S/C21H16N2O4/c1-12-7-16(18(10-22)21(24)23-12)17-9-20-19(26-11-27-20)8-15(17)13-3-5-14(25-2)6-4-13/h3-9H,11H2,1-2H3,(H,23,24)
• InChIKey: RQQQBWWOOIIQHS-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 84.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.37
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?

The IUPAC name of 4-[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (CID 168585647) is 4-[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.

What is the SMILES notation for 4-[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?

The canonical SMILES for 4-[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is COc1ccc(-c2cc3c(cc2-c2cc(C)[nH]c(=O)c2C#N)OCO3)cc1.

What is the InChIKey of 4-[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?

The InChIKey is RQQQBWWOOIIQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4/c1-12-7-16(18(10-22)21(24)23-12)17-9-20-19(26-11-27-20)8-15(17)13-3-5-14(25-2)6-4-13/h3-9H,11H2,1-2H3,(H,23,24).

What are the key properties of 4-[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?

4-[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 360.37 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 168585647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).