5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile

C21H16N6O6 — CID 135835249

IUPAC5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
SMILESCc1c(C#N)c(O)n(CCc2ccccc2)c(=O)c1/N=N/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C21H16N6O6/c1-13-16(12-22)20(28)25(10-9-14-5-3-2-4-6-14)21(29)19(13)24-23-17-8-7-15(26(30)31)11-18(17)27(32)33/h2-8,11,28H,9-10H2,1H3/b24-23+
InChIKeyTUJJNROZQPYAPO-WCWDXBQESA-N
MW448.40 g/mol
LogP4.21
Rot. Bonds7

About 5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile

5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile (PubChem CID 135835249) has the molecular formula C21H16N6O6 and a molecular weight of 448.40 g/mol. Its IUPAC name is 5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
PubChem CID135835249
Molecular FormulaC21H16N6O6
Molecular Weight448.40 g/mol
Exact Mass448.11
IUPAC Name5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
SMILESCc1c(C#N)c(O)n(CCc2ccccc2)c(=O)c1/N=N/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C21H16N6O6/c1-13-16(12-22)20(28)25(10-9-14-5-3-2-4-6-14)21(29)19(13)24-23-17-8-7-15(26(30)31)11-18(17)27(32)33/h2-8,11,28H,9-10H2,1H3/b24-23+
InChIKeyTUJJNROZQPYAPO-WCWDXBQESA-N
XLogP4.21
TPSA177.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-1-(2-methoxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835241
5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-1-(2-methylpropyl)-6-oxopyridine-3-carbonitrile
CID 135835239
2-hydroxy-4-methyl-5-(naphthalen-1-yldiazenyl)-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 135835485
5-[(2-chloro-4-nitrophenyl)diazenyl]-2-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835942
5-[(2-benzoylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 135836049
1-butyl-2-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile
CID 135835667
1-hexyl-2-hydroxy-4-methyl-5-[(2-methyl-5-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile
CID 135835884
5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 135668594
3-[(4-ethoxy-2-nitrophenyl)diazenyl]-1-ethyl-6-hydroxy-4,5-dimethylpyridin-2-one;5-[(4-ethoxy-2-nitrophenyl)diazenyl]-2-hydroxy-1,4-dimethyl-6-oxopyridine-3-carbonitrile;1-ethyl-6-hydroxy-4,5-dimethyl-3-[(2-nitro-4-phenylmethoxyphenyl)diazenyl]pyridin-2-one;1-ethyl-6-hydroxy-3-[(4-methoxy-2-nitrophenyl)diazenyl]-4,5-dimethylpyridin-2-one;6-hydroxy-3-[(4-methoxy-2-nitrophenyl)diazenyl]-1,4,5-trimethylpyridin-2-one;6-hydroxy-1,4,5-trimethyl-3-[(2-nitro-4-phenylmethoxyphenyl)diazenyl]pyridin-2-one
CID 165027630
1-benzyl-5-[(3-chloro-2-methylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835615
1-benzyl-5-[(2-bromophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835527
2-hydroxy-4-methyl-5-[(2-nitrophenyl)diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile
CID 135835001

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile?
The IUPAC name of 5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile (CID 135835249) is 5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile?
The canonical SMILES for 5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile is Cc1c(C#N)c(O)n(CCc2ccccc2)c(=O)c1/N=N/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile?
The InChIKey is TUJJNROZQPYAPO-WCWDXBQESA-N. The full InChI is InChI=1S/C21H16N6O6/c1-13-16(12-22)20(28)25(10-9-14-5-3-2-4-6-14)21(29)19(13)24-23-17-8-7-15(26(30)31)11-18(17)27(32)33/h2-8,11,28H,9-10H2,1H3/b24-23+.
What are the key properties of 5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile?
5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile has a molecular weight of 448.40 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 135835249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).