3-[[5-cyano-6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]diazenyl]benzoic acid

C16H14N4O5 — CID 944396

IUPAC3-[[5-cyano-6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]diazenyl]benzoic acid
SMILESCc1c(C#N)c(O)n(CCO)c(=O)c1/N=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C16H14N4O5/c1-9-12(8-17)14(22)20(5-6-21)15(23)13(9)19-18-11-4-2-3-10(7-11)16(24)25/h2-4,7,21-22H,5-6H2,1H3,(H,24,25)/b19-18+
InChIKeyJORMCKGHJHENRV-VHEBQXMUSA-N
MW342.31 g/mol
LogP1.84
Rot. Bonds5

About 3-[[5-cyano-6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]diazenyl]benzoic acid

3-[[5-cyano-6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]diazenyl]benzoic acid (PubChem CID 944396) has the molecular formula C16H14N4O5 and a molecular weight of 342.31 g/mol. Its IUPAC name is 3-[[5-cyano-6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]diazenyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-cyano-6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]diazenyl]benzoic acid
PubChem CID944396
Molecular FormulaC16H14N4O5
Molecular Weight342.31 g/mol
Exact Mass342.10
IUPAC Name3-[[5-cyano-6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]diazenyl]benzoic acid
SMILESCc1c(C#N)c(O)n(CCO)c(=O)c1/N=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C16H14N4O5/c1-9-12(8-17)14(22)20(5-6-21)15(23)13(9)19-18-11-4-2-3-10(7-11)16(24)25/h2-4,7,21-22H,5-6H2,1H3,(H,24,25)/b19-18+
InChIKeyJORMCKGHJHENRV-VHEBQXMUSA-N
XLogP1.84
TPSA148.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 3-[[5-cyano-6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]diazenyl]benzoic acid?
The IUPAC name of 3-[[5-cyano-6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]diazenyl]benzoic acid (CID 944396) is 3-[[5-cyano-6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]diazenyl]benzoic acid.
What is the SMILES notation for 3-[[5-cyano-6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]diazenyl]benzoic acid?
The canonical SMILES for 3-[[5-cyano-6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]diazenyl]benzoic acid is Cc1c(C#N)c(O)n(CCO)c(=O)c1/N=N/c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[5-cyano-6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]diazenyl]benzoic acid?
The InChIKey is JORMCKGHJHENRV-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H14N4O5/c1-9-12(8-17)14(22)20(5-6-21)15(23)13(9)19-18-11-4-2-3-10(7-11)16(24)25/h2-4,7,21-22H,5-6H2,1H3,(H,24,25)/b19-18+.
What are the key properties of 3-[[5-cyano-6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]diazenyl]benzoic acid?
3-[[5-cyano-6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]diazenyl]benzoic acid has a molecular weight of 342.31 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyano-6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]diazenyl]benzoic acid is sourced from PubChem (CID 944396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).