potassium 4-[3-chloro-2-hydroxy-5-(methyldiazenyl)anilino]-4-oxobutanoate

C11H11ClKN3O4 — CID 168726153

IUPACpotassium 4-[3-chloro-2-hydroxy-5-(methyldiazenyl)anilino]-4-oxobutanoate
SMILESC/N=N/c1cc(Cl)c(O)c(NC(=O)CCC(=O)[O-])c1.[K+]
InChIInChI=1S/C11H12ClN3O4.K/c1-13-15-6-4-7(12)11(19)8(5-6)14-9(16)2-3-10(17)18;/h4-5,19H,2-3H2,1H3,(H,14,16)(H,17,18);/q;+1/p-1/b15-13+;
InChIKeyJIEAHHPOOCGYTK-GVYCEHEKSA-M
MW323.78 g/mol
LogP-1.77
Rot. Bonds5

About potassium 4-[3-chloro-2-hydroxy-5-(methyldiazenyl)anilino]-4-oxobutanoate

potassium 4-[3-chloro-2-hydroxy-5-(methyldiazenyl)anilino]-4-oxobutanoate (PubChem CID 168726153) has the molecular formula C11H11ClKN3O4 and a molecular weight of 323.78 g/mol. Its IUPAC name is potassium 4-[3-chloro-2-hydroxy-5-(methyldiazenyl)anilino]-4-oxobutanoate.

Molecular Properties

Compound Namepotassium 4-[3-chloro-2-hydroxy-5-(methyldiazenyl)anilino]-4-oxobutanoate
PubChem CID168726153
Molecular FormulaC11H11ClKN3O4
Molecular Weight323.78 g/mol
Exact Mass323.01
IUPAC Namepotassium 4-[3-chloro-2-hydroxy-5-(methyldiazenyl)anilino]-4-oxobutanoate
SMILESC/N=N/c1cc(Cl)c(O)c(NC(=O)CCC(=O)[O-])c1.[K+]
InChIInChI=1S/C11H12ClN3O4.K/c1-13-15-6-4-7(12)11(19)8(5-6)14-9(16)2-3-10(17)18;/h4-5,19H,2-3H2,1H3,(H,14,16)(H,17,18);/q;+1/p-1/b15-13+;
InChIKeyJIEAHHPOOCGYTK-GVYCEHEKSA-M
XLogP-1.77
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 5-1.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium 4-[3-chloro-2-hydroxy-5-(methyldiazenyl)anilino]-4-oxobutanoate?
The IUPAC name of potassium 4-[3-chloro-2-hydroxy-5-(methyldiazenyl)anilino]-4-oxobutanoate (CID 168726153) is potassium 4-[3-chloro-2-hydroxy-5-(methyldiazenyl)anilino]-4-oxobutanoate.
What is the SMILES notation for potassium 4-[3-chloro-2-hydroxy-5-(methyldiazenyl)anilino]-4-oxobutanoate?
The canonical SMILES for potassium 4-[3-chloro-2-hydroxy-5-(methyldiazenyl)anilino]-4-oxobutanoate is C/N=N/c1cc(Cl)c(O)c(NC(=O)CCC(=O)[O-])c1.[K+].
What is the InChIKey of potassium 4-[3-chloro-2-hydroxy-5-(methyldiazenyl)anilino]-4-oxobutanoate?
The InChIKey is JIEAHHPOOCGYTK-GVYCEHEKSA-M. The full InChI is InChI=1S/C11H12ClN3O4.K/c1-13-15-6-4-7(12)11(19)8(5-6)14-9(16)2-3-10(17)18;/h4-5,19H,2-3H2,1H3,(H,14,16)(H,17,18);/q;+1/p-1/b15-13+;.
What are the key properties of potassium 4-[3-chloro-2-hydroxy-5-(methyldiazenyl)anilino]-4-oxobutanoate?
potassium 4-[3-chloro-2-hydroxy-5-(methyldiazenyl)anilino]-4-oxobutanoate has a molecular weight of 323.78 g/mol, XLogP of -1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-[3-chloro-2-hydroxy-5-(methyldiazenyl)anilino]-4-oxobutanoate is sourced from PubChem (CID 168726153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).