1-hexyl-2-hydroxy-4-methyl-5-[(2-methyl-5-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile

C20H23N5O4 — CID 135835884

IUPAC1-hexyl-2-hydroxy-4-methyl-5-[(2-methyl-5-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile
SMILESCCCCCCn1c(O)c(C#N)c(C)c(/N=N/c2cc([N+](=O)[O-])ccc2C)c1=O
InChIInChI=1S/C20H23N5O4/c1-4-5-6-7-10-24-19(26)16(12-21)14(3)18(20(24)27)23-22-17-11-15(25(28)29)9-8-13(17)2/h8-9,11,26H,4-7,10H2,1-3H3/b23-22+
InChIKeyIRQPTOIKHSTXJZ-GHVJWSGMSA-N
MW397.44 g/mol
LogP4.95
Rot. Bonds8

About 1-hexyl-2-hydroxy-4-methyl-5-[(2-methyl-5-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile

1-hexyl-2-hydroxy-4-methyl-5-[(2-methyl-5-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile (PubChem CID 135835884) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is 1-hexyl-2-hydroxy-4-methyl-5-[(2-methyl-5-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-hexyl-2-hydroxy-4-methyl-5-[(2-methyl-5-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile
PubChem CID135835884
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name1-hexyl-2-hydroxy-4-methyl-5-[(2-methyl-5-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile
SMILESCCCCCCn1c(O)c(C#N)c(C)c(/N=N/c2cc([N+](=O)[O-])ccc2C)c1=O
InChIInChI=1S/C20H23N5O4/c1-4-5-6-7-10-24-19(26)16(12-21)14(3)18(20(24)27)23-22-17-11-15(25(28)29)9-8-13(17)2/h8-9,11,26H,4-7,10H2,1-3H3/b23-22+
InChIKeyIRQPTOIKHSTXJZ-GHVJWSGMSA-N
XLogP4.95
TPSA133.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

1-butyl-2-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile
CID 135835667
5-[(2,4-dichlorophenyl)diazenyl]-1-hexyl-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835150
1-butyl-2-hydroxy-4-methyl-5-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]-6-oxopyridine-3-carbonitrile
CID 136814986
5-[(2-chlorophenyl)diazenyl]-1-hexyl-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835171
1-hexyl-2-hydroxy-4-methyl-5-[(3-methylphenyl)diazenyl]-6-oxopyridine-3-carbonitrile
CID 135835581
5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-1-(2-methoxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835241
1-butyl-5-[(3-chloro-4-methylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835557
5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 135835249
2-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[(4-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile
CID 135835093
1-hexyl-2-hydroxy-5-[(4-methoxyphenyl)diazenyl]-4-methyl-6-oxopyridine-3-carbonitrile
CID 135834984
5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-1-(2-methylpropyl)-6-oxopyridine-3-carbonitrile
CID 135835239
oxiran-2-ylmethyl 2-[[5-cyano-1-[2-(2-ethylhexanoyloxy)ethyl]-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]-5-nitrobenzoate
CID 163918222

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-hydroxy-4-methyl-5-[(2-methyl-5-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile?
The IUPAC name of 1-hexyl-2-hydroxy-4-methyl-5-[(2-methyl-5-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile (CID 135835884) is 1-hexyl-2-hydroxy-4-methyl-5-[(2-methyl-5-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-hexyl-2-hydroxy-4-methyl-5-[(2-methyl-5-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-hexyl-2-hydroxy-4-methyl-5-[(2-methyl-5-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile is CCCCCCn1c(O)c(C#N)c(C)c(/N=N/c2cc([N+](=O)[O-])ccc2C)c1=O.
What is the InChIKey of 1-hexyl-2-hydroxy-4-methyl-5-[(2-methyl-5-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile?
The InChIKey is IRQPTOIKHSTXJZ-GHVJWSGMSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-4-5-6-7-10-24-19(26)16(12-21)14(3)18(20(24)27)23-22-17-11-15(25(28)29)9-8-13(17)2/h8-9,11,26H,4-7,10H2,1-3H3/b23-22+.
What are the key properties of 1-hexyl-2-hydroxy-4-methyl-5-[(2-methyl-5-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile?
1-hexyl-2-hydroxy-4-methyl-5-[(2-methyl-5-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile has a molecular weight of 397.44 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-hydroxy-4-methyl-5-[(2-methyl-5-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile is sourced from PubChem (CID 135835884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).