4-oxo-4-phenyldiazenylbutanoic acid

C10H10N2O3 — CID 135042920

IUPAC4-oxo-4-phenyldiazenylbutanoic acid
SMILESO=C(O)CCC(=O)/N=N/c1ccccc1
InChIInChI=1S/C10H10N2O3/c13-9(6-7-10(14)15)12-11-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,14,15)/b12-11+
InChIKeyKTOVJNLFCOSZBH-VAWYXSNFSA-N
MW206.20 g/mol
LogP2.16
Rot. Bonds4

About 4-oxo-4-phenyldiazenylbutanoic acid

4-oxo-4-phenyldiazenylbutanoic acid (PubChem CID 135042920) has the molecular formula C10H10N2O3 and a molecular weight of 206.20 g/mol. Its IUPAC name is 4-oxo-4-phenyldiazenylbutanoic acid.

Molecular Properties

Compound Name4-oxo-4-phenyldiazenylbutanoic acid
PubChem CID135042920
Molecular FormulaC10H10N2O3
Molecular Weight206.20 g/mol
Exact Mass206.07
IUPAC Name4-oxo-4-phenyldiazenylbutanoic acid
SMILESO=C(O)CCC(=O)/N=N/c1ccccc1
InChIInChI=1S/C10H10N2O3/c13-9(6-7-10(14)15)12-11-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,14,15)/b12-11+
InChIKeyKTOVJNLFCOSZBH-VAWYXSNFSA-N
XLogP2.16
TPSA79.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-oxo-4-phenyldiazenylbutanoic acid?
The IUPAC name of 4-oxo-4-phenyldiazenylbutanoic acid (CID 135042920) is 4-oxo-4-phenyldiazenylbutanoic acid.
What is the SMILES notation for 4-oxo-4-phenyldiazenylbutanoic acid?
The canonical SMILES for 4-oxo-4-phenyldiazenylbutanoic acid is O=C(O)CCC(=O)/N=N/c1ccccc1.
What is the InChIKey of 4-oxo-4-phenyldiazenylbutanoic acid?
The InChIKey is KTOVJNLFCOSZBH-VAWYXSNFSA-N. The full InChI is InChI=1S/C10H10N2O3/c13-9(6-7-10(14)15)12-11-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,14,15)/b12-11+.
What are the key properties of 4-oxo-4-phenyldiazenylbutanoic acid?
4-oxo-4-phenyldiazenylbutanoic acid has a molecular weight of 206.20 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-phenyldiazenylbutanoic acid is sourced from PubChem (CID 135042920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).