2-[(2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)diazenyl]-4-(trioxidanylsulfanyl)benzoic acid

C14H13N3O7S — CID 135612202

IUPAC2-[(2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)diazenyl]-4-(trioxidanylsulfanyl)benzoic acid
SMILESCc1cc(=O)n(C)c(O)c1/N=N/c1cc(SOOO)ccc1C(=O)O
InChIInChI=1S/C14H13N3O7S/c1-7-5-11(18)17(2)13(19)12(7)16-15-10-6-8(25-24-23-22)3-4-9(10)14(20)21/h3-6,19,22H,1-2H3,(H,20,21)/b16-15+
InChIKeyXZCDNLMYPQNWDP-FOCLMDBBSA-N
MW367.34 g/mol
LogP2.94
Rot. Bonds6

About 2-[(2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)diazenyl]-4-(trioxidanylsulfanyl)benzoic acid

2-[(2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)diazenyl]-4-(trioxidanylsulfanyl)benzoic acid (PubChem CID 135612202) has the molecular formula C14H13N3O7S and a molecular weight of 367.34 g/mol. Its IUPAC name is 2-[(2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)diazenyl]-4-(trioxidanylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-[(2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)diazenyl]-4-(trioxidanylsulfanyl)benzoic acid
PubChem CID135612202
Molecular FormulaC14H13N3O7S
Molecular Weight367.34 g/mol
Exact Mass367.05
IUPAC Name2-[(2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)diazenyl]-4-(trioxidanylsulfanyl)benzoic acid
SMILESCc1cc(=O)n(C)c(O)c1/N=N/c1cc(SOOO)ccc1C(=O)O
InChIInChI=1S/C14H13N3O7S/c1-7-5-11(18)17(2)13(19)12(7)16-15-10-6-8(25-24-23-22)3-4-9(10)14(20)21/h3-6,19,22H,1-2H3,(H,20,21)/b16-15+
InChIKeyXZCDNLMYPQNWDP-FOCLMDBBSA-N
XLogP2.94
TPSA142.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)diazenyl]-4-(trioxidanylsulfanyl)benzoic acid?
The IUPAC name of 2-[(2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)diazenyl]-4-(trioxidanylsulfanyl)benzoic acid (CID 135612202) is 2-[(2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)diazenyl]-4-(trioxidanylsulfanyl)benzoic acid.
What is the SMILES notation for 2-[(2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)diazenyl]-4-(trioxidanylsulfanyl)benzoic acid?
The canonical SMILES for 2-[(2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)diazenyl]-4-(trioxidanylsulfanyl)benzoic acid is Cc1cc(=O)n(C)c(O)c1/N=N/c1cc(SOOO)ccc1C(=O)O.
What is the InChIKey of 2-[(2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)diazenyl]-4-(trioxidanylsulfanyl)benzoic acid?
The InChIKey is XZCDNLMYPQNWDP-FOCLMDBBSA-N. The full InChI is InChI=1S/C14H13N3O7S/c1-7-5-11(18)17(2)13(19)12(7)16-15-10-6-8(25-24-23-22)3-4-9(10)14(20)21/h3-6,19,22H,1-2H3,(H,20,21)/b16-15+.
What are the key properties of 2-[(2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)diazenyl]-4-(trioxidanylsulfanyl)benzoic acid?
2-[(2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)diazenyl]-4-(trioxidanylsulfanyl)benzoic acid has a molecular weight of 367.34 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)diazenyl]-4-(trioxidanylsulfanyl)benzoic acid is sourced from PubChem (CID 135612202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).