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

C15H12N4O4 — CID 942524

IUPACmethyl 4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoate
SMILESCOC(=O)c1ccc(/N=N/c2c(C)c(C#N)c(O)[nH]c2=O)cc1
InChIInChI=1S/C15H12N4O4/c1-8-11(7-16)13(20)17-14(21)12(8)19-18-10-5-3-9(4-6-10)15(22)23-2/h3-6H,1-2H3,(H2,17,20,21)/b19-18+
InChIKeyPUKCDGRXIAJLAE-VHEBQXMUSA-N
MW312.29 g/mol
LogP2.46
Rot. Bonds3

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

methyl 4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoate (PubChem CID 942524) has the molecular formula C15H12N4O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is methyl 4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoate
PubChem CID942524
Molecular FormulaC15H12N4O4
Molecular Weight312.29 g/mol
Exact Mass312.09
IUPAC Namemethyl 4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoate
SMILESCOC(=O)c1ccc(/N=N/c2c(C)c(C#N)c(O)[nH]c2=O)cc1
InChIInChI=1S/C15H12N4O4/c1-8-11(7-16)13(20)17-14(21)12(8)19-18-10-5-3-9(4-6-10)15(22)23-2/h3-6H,1-2H3,(H2,17,20,21)/b19-18+
InChIKeyPUKCDGRXIAJLAE-VHEBQXMUSA-N
XLogP2.46
TPSA127.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 52.46
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 methyl 4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoate?
The IUPAC name of methyl 4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoate (CID 942524) is methyl 4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoate.
What is the SMILES notation for methyl 4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoate?
The canonical SMILES for methyl 4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoate is COC(=O)c1ccc(/N=N/c2c(C)c(C#N)c(O)[nH]c2=O)cc1.
What is the InChIKey of methyl 4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoate?
The InChIKey is PUKCDGRXIAJLAE-VHEBQXMUSA-N. The full InChI is InChI=1S/C15H12N4O4/c1-8-11(7-16)13(20)17-14(21)12(8)19-18-10-5-3-9(4-6-10)15(22)23-2/h3-6H,1-2H3,(H2,17,20,21)/b19-18+.
What are the key properties of methyl 4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoate?
methyl 4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoate has a molecular weight of 312.29 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoate is sourced from PubChem (CID 942524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).