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

C16H14N4O4 — CID 135541112

IUPACethyl 4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoate
SMILESCCOC(=O)c1ccc(/N=N/c2c(C)c(C#N)c(O)[nH]c2=O)cc1
InChIInChI=1S/C16H14N4O4/c1-3-24-16(23)10-4-6-11(7-5-10)19-20-13-9(2)12(8-17)14(21)18-15(13)22/h4-7H,3H2,1-2H3,(H2,18,21,22)/b20-19+
InChIKeyXMOJZGMPQJBDAO-FMQUCBEESA-N
MW326.31 g/mol
LogP2.85
Rot. Bonds4

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

ethyl 4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoate (PubChem CID 135541112) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is ethyl 4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoate
PubChem CID135541112
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Nameethyl 4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoate
SMILESCCOC(=O)c1ccc(/N=N/c2c(C)c(C#N)c(O)[nH]c2=O)cc1
InChIInChI=1S/C16H14N4O4/c1-3-24-16(23)10-4-6-11(7-5-10)19-20-13-9(2)12(8-17)14(21)18-15(13)22/h4-7H,3H2,1-2H3,(H2,18,21,22)/b20-19+
InChIKeyXMOJZGMPQJBDAO-FMQUCBEESA-N
XLogP2.85
TPSA127.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoate?
The IUPAC name of ethyl 4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoate (CID 135541112) is ethyl 4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoate.
What is the SMILES notation for ethyl 4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoate?
The canonical SMILES for ethyl 4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoate is CCOC(=O)c1ccc(/N=N/c2c(C)c(C#N)c(O)[nH]c2=O)cc1.
What is the InChIKey of ethyl 4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoate?
The InChIKey is XMOJZGMPQJBDAO-FMQUCBEESA-N. The full InChI is InChI=1S/C16H14N4O4/c1-3-24-16(23)10-4-6-11(7-5-10)19-20-13-9(2)12(8-17)14(21)18-15(13)22/h4-7H,3H2,1-2H3,(H2,18,21,22)/b20-19+.
What are the key properties of ethyl 4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoate?
ethyl 4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoate has a molecular weight of 326.31 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoate is sourced from PubChem (CID 135541112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).