butyl 4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoate

C18H18N4O4 — CID 3318262

IUPACbutyl 4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoate
SMILESCCCCOC(=O)c1ccc(/N=N/c2c(C)c(C#N)c(O)[nH]c2=O)cc1
InChIInChI=1S/C18H18N4O4/c1-3-4-9-26-18(25)12-5-7-13(8-6-12)21-22-15-11(2)14(10-19)16(23)20-17(15)24/h5-8H,3-4,9H2,1-2H3,(H2,20,23,24)/b22-21+
InChIKeyIBWMERFETDXLRG-QURGRASLSA-N
MW354.37 g/mol
LogP3.63
Rot. Bonds6

About butyl 4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoate

butyl 4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoate (PubChem CID 3318262) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is butyl 4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoate.

Molecular Properties

Compound Namebutyl 4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoate
PubChem CID3318262
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Namebutyl 4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoate
SMILESCCCCOC(=O)c1ccc(/N=N/c2c(C)c(C#N)c(O)[nH]c2=O)cc1
InChIInChI=1S/C18H18N4O4/c1-3-4-9-26-18(25)12-5-7-13(8-6-12)21-22-15-11(2)14(10-19)16(23)20-17(15)24/h5-8H,3-4,9H2,1-2H3,(H2,20,23,24)/b22-21+
InChIKeyIBWMERFETDXLRG-QURGRASLSA-N
XLogP3.63
TPSA127.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoate?
The IUPAC name of butyl 4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoate (CID 3318262) is butyl 4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoate.
What is the SMILES notation for butyl 4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoate?
The canonical SMILES for butyl 4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoate is CCCCOC(=O)c1ccc(/N=N/c2c(C)c(C#N)c(O)[nH]c2=O)cc1.
What is the InChIKey of butyl 4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoate?
The InChIKey is IBWMERFETDXLRG-QURGRASLSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-3-4-9-26-18(25)12-5-7-13(8-6-12)21-22-15-11(2)14(10-19)16(23)20-17(15)24/h5-8H,3-4,9H2,1-2H3,(H2,20,23,24)/b22-21+.
What are the key properties of butyl 4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoate?
butyl 4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoate has a molecular weight of 354.37 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoate is sourced from PubChem (CID 3318262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).