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

C36H40N10O9 — CID 158436888

IUPAC1-(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
SMILESCCCCC(CC)Cn1c(O)c(C#N)c(C)c(/N=N/c2ccccc2[N+](=O)[O-])c1=O.CCn1c(O)c(C(N)=O)c(C)c(/N=N/c2ccccc2[N+](=O)[O-])c1=O
InChIInChI=1S/C21H25N5O4.C15H15N5O5/c1-4-6-9-15(5-2)13-25-20(27)16(12-22)14(3)19(21(25)28)24-23-17-10-7-8-11-18(17)26(29)30;1-3-19-14(22)11(13(16)21)8(2)12(15(19)23)18-17-9-6-4-5-7-10(9)20(24)25/h7-8,10-11,15,27H,4-6,9,13H2,1-3H3;4-7,22H,3H2,1-2H3,(H2,16,21)/b24-23+;18-17+
InChIKeyZNCNRKSTIGJCTJ-XWOLVPFHSA-N
MW756.78 g/mol
LogP7.58
Rot. Bonds14

About 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

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 (PubChem CID 158436888) has the molecular formula C36H40N10O9 and a molecular weight of 756.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID158436888
Molecular FormulaC36H40N10O9
Molecular Weight756.78 g/mol
Exact Mass756.30
IUPAC Name1-(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
SMILESCCCCC(CC)Cn1c(O)c(C#N)c(C)c(/N=N/c2ccccc2[N+](=O)[O-])c1=O.CCn1c(O)c(C(N)=O)c(C)c(/N=N/c2ccccc2[N+](=O)[O-])c1=O
InChIInChI=1S/C21H25N5O4.C15H15N5O5/c1-4-6-9-15(5-2)13-25-20(27)16(12-22)14(3)19(21(25)28)24-23-17-10-7-8-11-18(17)26(29)30;1-3-19-14(22)11(13(16)21)8(2)12(15(19)23)18-17-9-6-4-5-7-10(9)20(24)25/h7-8,10-11,15,27H,4-6,9,13H2,1-3H3;4-7,22H,3H2,1-2H3,(H2,16,21)/b24-23+;18-17+
InChIKeyZNCNRKSTIGJCTJ-XWOLVPFHSA-N
XLogP7.58
TPSA287.06 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.78
LogP ≤ 57.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

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

2-hydroxy-4-methyl-5-[(2-nitrophenyl)diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile
CID 135835001
5-[(3,4-dichlorophenyl)diazenyl]-1-(2-ethylhexyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 137162031
5-[(2-bromophenyl)diazenyl]-1-ethyl-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835511
5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-1-(2-methylpropyl)-6-oxopyridine-3-carbonitrile
CID 135835239
1-hexyl-2-hydroxy-4-methyl-5-[(2-methyl-5-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile
CID 135835884
5-[(2-chlorophenyl)diazenyl]-1-hexyl-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835171
1-butyl-2-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile
CID 135835667
5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 135835249
1-butyl-2-hydroxy-5-[(2-methoxyphenyl)diazenyl]-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835797
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
2-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1-phenyl-3-pyridinyl)diazenyl]-N,N-bis(2-ethylhexyl)benzenesulfonamide
CID 140899746
5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-1-(2-methoxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835241

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(CC)Cn1c(O)c(C#N)c(C)c(/N=N/c2ccccc2[N+](=O)[O-])c1=O.CCn1c(O)c(C(N)=O)c(C)c(/N=N/c2ccccc2[N+](=O)[O-])c1=O.
What is the InChIKey of 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?
The InChIKey is ZNCNRKSTIGJCTJ-XWOLVPFHSA-N. The full InChI is InChI=1S/C21H25N5O4.C15H15N5O5/c1-4-6-9-15(5-2)13-25-20(27)16(12-22)14(3)19(21(25)28)24-23-17-10-7-8-11-18(17)26(29)30;1-3-19-14(22)11(13(16)21)8(2)12(15(19)23)18-17-9-6-4-5-7-10(9)20(24)25/h7-8,10-11,15,27H,4-6,9,13H2,1-3H3;4-7,22H,3H2,1-2H3,(H2,16,21)/b24-23+;18-17+.
What are the key properties of 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?
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 has a molecular weight of 756.78 g/mol, XLogP of 7.58, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158436888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).