5-[(3,4-dichlorophenyl)diazenyl]-1-(2-ethylhexyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile

C21H24Cl2N4O2 — CID 137162031

IUPAC5-[(3,4-dichlorophenyl)diazenyl]-1-(2-ethylhexyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
SMILESCCCCC(CC)Cn1c(O)c(C#N)c(C)c(/N=N/c2ccc(Cl)c(Cl)c2)c1=O
InChIInChI=1S/C21H24Cl2N4O2/c1-4-6-7-14(5-2)12-27-20(28)16(11-24)13(3)19(21(27)29)26-25-15-8-9-17(22)18(23)10-15/h8-10,14,28H,4-7,12H2,1-3H3/b26-25+
InChIKeyOZNRZJRDMYGKOJ-OCEACIFDSA-N
MW435.36 g/mol
LogP6.67
Rot. Bonds8

About 5-[(3,4-dichlorophenyl)diazenyl]-1-(2-ethylhexyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile

5-[(3,4-dichlorophenyl)diazenyl]-1-(2-ethylhexyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile (PubChem CID 137162031) has the molecular formula C21H24Cl2N4O2 and a molecular weight of 435.36 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)diazenyl]-1-(2-ethylhexyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)diazenyl]-1-(2-ethylhexyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
PubChem CID137162031
Molecular FormulaC21H24Cl2N4O2
Molecular Weight435.36 g/mol
Exact Mass434.13
IUPAC Name5-[(3,4-dichlorophenyl)diazenyl]-1-(2-ethylhexyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
SMILESCCCCC(CC)Cn1c(O)c(C#N)c(C)c(/N=N/c2ccc(Cl)c(Cl)c2)c1=O
InChIInChI=1S/C21H24Cl2N4O2/c1-4-6-7-14(5-2)12-27-20(28)16(11-24)13(3)19(21(27)29)26-25-15-8-9-17(22)18(23)10-15/h8-10,14,28H,4-7,12H2,1-3H3/b26-25+
InChIKeyOZNRZJRDMYGKOJ-OCEACIFDSA-N
XLogP6.67
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.36
LogP ≤ 56.67
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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Related Compounds

1-butyl-5-[(3-chloro-4-methylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835557
5-[(3-chloro-4-methoxyphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-pentylpyridine-3-carbonitrile
CID 135835492
carbanide;4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]-N,N-bis(2-hydroxyethyl)benzenesulfonamide;2-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonyl-(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate;tridecakis(yttrium)
CID 157423273
1-butyl-5-[(4-fluorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835426
1-(2-ethylhexyl)-2-hydroxy-4-methyl-5-[(2-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile;1-ethyl-2-hydroxy-4-methyl-5-[(2-nitrophenyl)diazenyl]-6-oxopyridine-3-carboxamide
CID 158436888
1-O-[1-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]-2-methylphenyl]sulfonylamino]propan-2-yl] 10-O-[1-[[4-[[1-(2-ethylhexyl)-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl]diazenyl]-2-methylphenyl]sulfonylamino]propan-2-yl] decanedioate
CID 164776782
1-hexyl-2-hydroxy-4-methyl-5-[(3-methylphenyl)diazenyl]-6-oxopyridine-3-carbonitrile
CID 135835581
5-[(2,4-dichlorophenyl)diazenyl]-1-hexyl-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835150
5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-1-(2-hydroxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile
CID 940939
5-[(3-bromophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-propylpyridine-3-carbonitrile
CID 135835967
1-hexyl-2-hydroxy-5-[(4-methoxyphenyl)diazenyl]-4-methyl-6-oxopyridine-3-carbonitrile
CID 135834984
5-[(2-chlorophenyl)diazenyl]-1-hexyl-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835171

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)diazenyl]-1-(2-ethylhexyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[(3,4-dichlorophenyl)diazenyl]-1-(2-ethylhexyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile (CID 137162031) is 5-[(3,4-dichlorophenyl)diazenyl]-1-(2-ethylhexyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)diazenyl]-1-(2-ethylhexyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[(3,4-dichlorophenyl)diazenyl]-1-(2-ethylhexyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile is CCCCC(CC)Cn1c(O)c(C#N)c(C)c(/N=N/c2ccc(Cl)c(Cl)c2)c1=O.
What is the InChIKey of 5-[(3,4-dichlorophenyl)diazenyl]-1-(2-ethylhexyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile?
The InChIKey is OZNRZJRDMYGKOJ-OCEACIFDSA-N. The full InChI is InChI=1S/C21H24Cl2N4O2/c1-4-6-7-14(5-2)12-27-20(28)16(11-24)13(3)19(21(27)29)26-25-15-8-9-17(22)18(23)10-15/h8-10,14,28H,4-7,12H2,1-3H3/b26-25+.
What are the key properties of 5-[(3,4-dichlorophenyl)diazenyl]-1-(2-ethylhexyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile?
5-[(3,4-dichlorophenyl)diazenyl]-1-(2-ethylhexyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile has a molecular weight of 435.36 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenyl)diazenyl]-1-(2-ethylhexyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile is sourced from PubChem (CID 137162031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).