5-[(4-chlorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-propan-2-ylpyridine-3-carbonitrile

C16H15ClN4O2 — CID 135835864

IUPAC5-[(4-chlorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-propan-2-ylpyridine-3-carbonitrile
SMILESCc1c(C#N)c(O)n(C(C)C)c(=O)c1/N=N/c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN4O2/c1-9(2)21-15(22)13(8-18)10(3)14(16(21)23)20-19-12-6-4-11(17)5-7-12/h4-7,9,22H,1-3H3/b20-19+
InChIKeyHVOWINQZKWQFNK-FMQUCBEESA-N
MW330.78 g/mol
LogP4.38
Rot. Bonds3

About 5-[(4-chlorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-propan-2-ylpyridine-3-carbonitrile

5-[(4-chlorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-propan-2-ylpyridine-3-carbonitrile (PubChem CID 135835864) has the molecular formula C16H15ClN4O2 and a molecular weight of 330.78 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-propan-2-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(4-chlorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-propan-2-ylpyridine-3-carbonitrile
PubChem CID135835864
Molecular FormulaC16H15ClN4O2
Molecular Weight330.78 g/mol
Exact Mass330.09
IUPAC Name5-[(4-chlorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-propan-2-ylpyridine-3-carbonitrile
SMILESCc1c(C#N)c(O)n(C(C)C)c(=O)c1/N=N/c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN4O2/c1-9(2)21-15(22)13(8-18)10(3)14(16(21)23)20-19-12-6-4-11(17)5-7-12/h4-7,9,22H,1-3H3/b20-19+
InChIKeyHVOWINQZKWQFNK-FMQUCBEESA-N
XLogP4.38
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.78
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-propan-2-ylpyridine-3-carbonitrile?
The IUPAC name of 5-[(4-chlorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-propan-2-ylpyridine-3-carbonitrile (CID 135835864) is 5-[(4-chlorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-propan-2-ylpyridine-3-carbonitrile.
What is the SMILES notation for 5-[(4-chlorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-propan-2-ylpyridine-3-carbonitrile?
The canonical SMILES for 5-[(4-chlorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-propan-2-ylpyridine-3-carbonitrile is Cc1c(C#N)c(O)n(C(C)C)c(=O)c1/N=N/c1ccc(Cl)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-propan-2-ylpyridine-3-carbonitrile?
The InChIKey is HVOWINQZKWQFNK-FMQUCBEESA-N. The full InChI is InChI=1S/C16H15ClN4O2/c1-9(2)21-15(22)13(8-18)10(3)14(16(21)23)20-19-12-6-4-11(17)5-7-12/h4-7,9,22H,1-3H3/b20-19+.
What are the key properties of 5-[(4-chlorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-propan-2-ylpyridine-3-carbonitrile?
5-[(4-chlorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-propan-2-ylpyridine-3-carbonitrile has a molecular weight of 330.78 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-propan-2-ylpyridine-3-carbonitrile is sourced from PubChem (CID 135835864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).