1-benzyl-5-[(3-chloro-2-methylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile

C21H17ClN4O2 — CID 135835615

About 1-benzyl-5-[(3-chloro-2-methylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile

1-benzyl-5-[(3-chloro-2-methylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile (PubChem CID 135835615) has the molecular formula C21H17ClN4O2 and a molecular weight of 392.85 g/mol. Its IUPAC name is 1-benzyl-5-[(3-chloro-2-methylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-benzyl-5-[(3-chloro-2-methylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
• PubChem CID: 135835615
• Molecular Formula: C21H17ClN4O2
• Molecular Weight: 392.85 g/mol
• Exact Mass: 392.10
• IUPAC Name: 1-benzyl-5-[(3-chloro-2-methylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
• SMILES: Cc1c(Cl)cccc1/N=N/c1c(C)c(C#N)c(O)n(Cc2ccccc2)c1=O
• InChI: InChI=1S/C21H17ClN4O2/c1-13-16(11-23)20(27)26(12-15-7-4-3-5-8-15)21(28)19(13)25-24-18-10-6-9-17(22)14(18)2/h3-10,27H,12H2,1-2H3/b25-24+
• InChIKey: SQLYJQOQXUJSPD-OCOZRVBESA-N
• XLogP: 5.16
• TPSA: 90.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.85
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[(3-chloro-2-methylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile?

The IUPAC name of 1-benzyl-5-[(3-chloro-2-methylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile (CID 135835615) is 1-benzyl-5-[(3-chloro-2-methylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile.

What is the SMILES notation for 1-benzyl-5-[(3-chloro-2-methylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile?

The canonical SMILES for 1-benzyl-5-[(3-chloro-2-methylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile is Cc1c(Cl)cccc1/N=N/c1c(C)c(C#N)c(O)n(Cc2ccccc2)c1=O.

What is the InChIKey of 1-benzyl-5-[(3-chloro-2-methylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile?

The InChIKey is SQLYJQOQXUJSPD-OCOZRVBESA-N. The full InChI is InChI=1S/C21H17ClN4O2/c1-13-16(11-23)20(27)26(12-15-7-4-3-5-8-15)21(28)19(13)25-24-18-10-6-9-17(22)14(18)2/h3-10,27H,12H2,1-2H3/b25-24+.

What are the key properties of 1-benzyl-5-[(3-chloro-2-methylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile?

1-benzyl-5-[(3-chloro-2-methylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile has a molecular weight of 392.85 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-5-[(3-chloro-2-methylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile is sourced from PubChem (CID 135835615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).