1-butyl-2-hydroxy-4-methyl-6-oxo-5-[(4-phenyldiazenylphenyl)diazenyl]pyridine-3-carbonitrile

C23H22N6O2 — CID 135835382

IUPAC1-butyl-2-hydroxy-4-methyl-6-oxo-5-[(4-phenyldiazenylphenyl)diazenyl]pyridine-3-carbonitrile
SMILESCCCCn1c(O)c(C#N)c(C)c(/N=N/c2ccc(/N=N/c3ccccc3)cc2)c1=O
InChIInChI=1S/C23H22N6O2/c1-3-4-14-29-22(30)20(15-24)16(2)21(23(29)31)28-27-19-12-10-18(11-13-19)26-25-17-8-6-5-7-9-17/h5-13,30H,3-4,14H2,1-2H3/b26-25+,28-27+
InChIKeyMZXVFSZCLDYBBO-PAMTUDGESA-N
MW414.47 g/mol
LogP6.36
Rot. Bonds7

About 1-butyl-2-hydroxy-4-methyl-6-oxo-5-[(4-phenyldiazenylphenyl)diazenyl]pyridine-3-carbonitrile

1-butyl-2-hydroxy-4-methyl-6-oxo-5-[(4-phenyldiazenylphenyl)diazenyl]pyridine-3-carbonitrile (PubChem CID 135835382) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 1-butyl-2-hydroxy-4-methyl-6-oxo-5-[(4-phenyldiazenylphenyl)diazenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-butyl-2-hydroxy-4-methyl-6-oxo-5-[(4-phenyldiazenylphenyl)diazenyl]pyridine-3-carbonitrile
PubChem CID135835382
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name1-butyl-2-hydroxy-4-methyl-6-oxo-5-[(4-phenyldiazenylphenyl)diazenyl]pyridine-3-carbonitrile
SMILESCCCCn1c(O)c(C#N)c(C)c(/N=N/c2ccc(/N=N/c3ccccc3)cc2)c1=O
InChIInChI=1S/C23H22N6O2/c1-3-4-14-29-22(30)20(15-24)16(2)21(23(29)31)28-27-19-12-10-18(11-13-19)26-25-17-8-6-5-7-9-17/h5-13,30H,3-4,14H2,1-2H3/b26-25+,28-27+
InChIKeyMZXVFSZCLDYBBO-PAMTUDGESA-N
XLogP6.36
TPSA115.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.47
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 1-butyl-2-hydroxy-4-methyl-6-oxo-5-[(4-phenyldiazenylphenyl)diazenyl]pyridine-3-carbonitrile?
The IUPAC name of 1-butyl-2-hydroxy-4-methyl-6-oxo-5-[(4-phenyldiazenylphenyl)diazenyl]pyridine-3-carbonitrile (CID 135835382) is 1-butyl-2-hydroxy-4-methyl-6-oxo-5-[(4-phenyldiazenylphenyl)diazenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 1-butyl-2-hydroxy-4-methyl-6-oxo-5-[(4-phenyldiazenylphenyl)diazenyl]pyridine-3-carbonitrile?
The canonical SMILES for 1-butyl-2-hydroxy-4-methyl-6-oxo-5-[(4-phenyldiazenylphenyl)diazenyl]pyridine-3-carbonitrile is CCCCn1c(O)c(C#N)c(C)c(/N=N/c2ccc(/N=N/c3ccccc3)cc2)c1=O.
What is the InChIKey of 1-butyl-2-hydroxy-4-methyl-6-oxo-5-[(4-phenyldiazenylphenyl)diazenyl]pyridine-3-carbonitrile?
The InChIKey is MZXVFSZCLDYBBO-PAMTUDGESA-N. The full InChI is InChI=1S/C23H22N6O2/c1-3-4-14-29-22(30)20(15-24)16(2)21(23(29)31)28-27-19-12-10-18(11-13-19)26-25-17-8-6-5-7-9-17/h5-13,30H,3-4,14H2,1-2H3/b26-25+,28-27+.
What are the key properties of 1-butyl-2-hydroxy-4-methyl-6-oxo-5-[(4-phenyldiazenylphenyl)diazenyl]pyridine-3-carbonitrile?
1-butyl-2-hydroxy-4-methyl-6-oxo-5-[(4-phenyldiazenylphenyl)diazenyl]pyridine-3-carbonitrile has a molecular weight of 414.47 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-hydroxy-4-methyl-6-oxo-5-[(4-phenyldiazenylphenyl)diazenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 135835382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).