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

C16H14N6O7 — CID 135835241

IUPAC5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-1-(2-methoxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile
SMILESCOCCn1c(O)c(C#N)c(C)c(/N=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1=O
InChIInChI=1S/C16H14N6O7/c1-9-11(8-17)15(23)20(5-6-29-2)16(24)14(9)19-18-12-4-3-10(21(25)26)7-13(12)22(27)28/h3-4,7,23H,5-6H2,1-2H3/b19-18+
InChIKeyYJOKJXISCCKPSY-VHEBQXMUSA-N
MW402.32 g/mol
LogP2.61
Rot. Bonds7

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

5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-1-(2-methoxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile (PubChem CID 135835241) has the molecular formula C16H14N6O7 and a molecular weight of 402.32 g/mol. Its IUPAC name is 5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-1-(2-methoxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-1-(2-methoxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile
PubChem CID135835241
Molecular FormulaC16H14N6O7
Molecular Weight402.32 g/mol
Exact Mass402.09
IUPAC Name5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-1-(2-methoxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile
SMILESCOCCn1c(O)c(C#N)c(C)c(/N=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1=O
InChIInChI=1S/C16H14N6O7/c1-9-11(8-17)15(23)20(5-6-29-2)16(24)14(9)19-18-12-4-3-10(21(25)26)7-13(12)22(27)28/h3-4,7,23H,5-6H2,1-2H3/b19-18+
InChIKeyYJOKJXISCCKPSY-VHEBQXMUSA-N
XLogP2.61
TPSA186.25 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.32
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-4-methyl-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 135835249
5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-1-(2-methylpropyl)-6-oxopyridine-3-carbonitrile
CID 135835239
2-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[(4-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile
CID 135835093
1-butyl-2-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile
CID 135835667
2-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxopyridine-3-carbonitrile
CID 135835827
5-[(2-chloro-4-nitrophenyl)diazenyl]-2-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835942
1-hexyl-2-hydroxy-4-methyl-5-[(2-methyl-5-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile
CID 135835884
5-[(2,4-dichlorophenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835156
5-[(2-bromophenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835521
5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835072
5-[[4-(4-chlorophenoxy)-2-nitrophenyl]diazenyl]-2-hydroxy-1,4-dimethyl-6-oxopyridine-3-carbonitrile
CID 137383275
6-hydroxy-1-(2-methoxyethyl)-4-methyl-5-[[2-nitro-4-(trifluoromethyl)phenyl]iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668964

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-1-(2-methoxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-1-(2-methoxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile (CID 135835241) is 5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-1-(2-methoxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-1-(2-methoxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-1-(2-methoxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile is COCCn1c(O)c(C#N)c(C)c(/N=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1=O.
What is the InChIKey of 5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-1-(2-methoxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile?
The InChIKey is YJOKJXISCCKPSY-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H14N6O7/c1-9-11(8-17)15(23)20(5-6-29-2)16(24)14(9)19-18-12-4-3-10(21(25)26)7-13(12)22(27)28/h3-4,7,23H,5-6H2,1-2H3/b19-18+.
What are the key properties of 5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-1-(2-methoxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile?
5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-1-(2-methoxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile has a molecular weight of 402.32 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-1-(2-methoxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile is sourced from PubChem (CID 135835241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).