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

C17H16N6O6 — CID 135835239

IUPAC5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-1-(2-methylpropyl)-6-oxopyridine-3-carbonitrile
SMILESCc1c(C#N)c(O)n(CC(C)C)c(=O)c1/N=N/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N6O6/c1-9(2)8-21-16(24)12(7-18)10(3)15(17(21)25)20-19-13-5-4-11(22(26)27)6-14(13)23(28)29/h4-6,9,24H,8H2,1-3H3/b20-19+
InChIKeyFTNBOFYGNVNFAC-FMQUCBEESA-N
MW400.35 g/mol
LogP3.62
Rot. Bonds6

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

5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-1-(2-methylpropyl)-6-oxopyridine-3-carbonitrile (PubChem CID 135835239) has the molecular formula C17H16N6O6 and a molecular weight of 400.35 g/mol. Its IUPAC name is 5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-1-(2-methylpropyl)-6-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-1-(2-methylpropyl)-6-oxopyridine-3-carbonitrile
PubChem CID135835239
Molecular FormulaC17H16N6O6
Molecular Weight400.35 g/mol
Exact Mass400.11
IUPAC Name5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-1-(2-methylpropyl)-6-oxopyridine-3-carbonitrile
SMILESCc1c(C#N)c(O)n(CC(C)C)c(=O)c1/N=N/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N6O6/c1-9(2)8-21-16(24)12(7-18)10(3)15(17(21)25)20-19-13-5-4-11(22(26)27)6-14(13)23(28)29/h4-6,9,24H,8H2,1-3H3/b20-19+
InChIKeyFTNBOFYGNVNFAC-FMQUCBEESA-N
XLogP3.62
TPSA177.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 53.62
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-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 135835249
1-butyl-2-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile
CID 135835667
5-[(2,3-dichlorophenyl)diazenyl]-2-hydroxy-4-methyl-1-(2-methylpropyl)-6-oxopyridine-3-carbonitrile
CID 135835195
2-hydroxy-4-methyl-5-[(2-nitrophenyl)diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile
CID 135835001
1-hexyl-2-hydroxy-4-methyl-5-[(2-methyl-5-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile
CID 135835884
6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
CID 135668895
5-[(2-chloro-4-nitrophenyl)diazenyl]-2-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835942
5-[[4-(4-chlorophenoxy)-2-nitrophenyl]diazenyl]-2-hydroxy-1,4-dimethyl-6-oxopyridine-3-carbonitrile
CID 137383275
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
10-[(2,4-dinitrophenyl)diazenyl]anthracen-9-ol
CID 136691071
2-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[(4-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile
CID 135835093

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-1-(2-methylpropyl)-6-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-1-(2-methylpropyl)-6-oxopyridine-3-carbonitrile (CID 135835239) is 5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-1-(2-methylpropyl)-6-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-1-(2-methylpropyl)-6-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-1-(2-methylpropyl)-6-oxopyridine-3-carbonitrile is Cc1c(C#N)c(O)n(CC(C)C)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-1-(2-methylpropyl)-6-oxopyridine-3-carbonitrile?
The InChIKey is FTNBOFYGNVNFAC-FMQUCBEESA-N. The full InChI is InChI=1S/C17H16N6O6/c1-9(2)8-21-16(24)12(7-18)10(3)15(17(21)25)20-19-13-5-4-11(22(26)27)6-14(13)23(28)29/h4-6,9,24H,8H2,1-3H3/b20-19+.
What are the key properties of 5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-1-(2-methylpropyl)-6-oxopyridine-3-carbonitrile?
5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-1-(2-methylpropyl)-6-oxopyridine-3-carbonitrile has a molecular weight of 400.35 g/mol, XLogP of 3.62, 6 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-1-(2-methylpropyl)-6-oxopyridine-3-carbonitrile is sourced from PubChem (CID 135835239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).