4-(2-oxopentan-3-yldiazenyl)benzoic acid

C12H14N2O3 — CID 90784555

IUPAC4-(2-oxopentan-3-yldiazenyl)benzoic acid
SMILESCCC(/N=N/c1ccc(C(=O)O)cc1)C(C)=O
InChIInChI=1S/C12H14N2O3/c1-3-11(8(2)15)14-13-10-6-4-9(5-7-10)12(16)17/h4-7,11H,3H2,1-2H3,(H,16,17)/b14-13+
InChIKeyGYMDCLFADQJTRT-BUHFOSPRSA-N
MW234.25 g/mol
LogP2.84
Rot. Bonds5

About 4-(2-oxopentan-3-yldiazenyl)benzoic acid

4-(2-oxopentan-3-yldiazenyl)benzoic acid (PubChem CID 90784555) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 4-(2-oxopentan-3-yldiazenyl)benzoic acid.

Molecular Properties

Compound Name4-(2-oxopentan-3-yldiazenyl)benzoic acid
PubChem CID90784555
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name4-(2-oxopentan-3-yldiazenyl)benzoic acid
SMILESCCC(/N=N/c1ccc(C(=O)O)cc1)C(C)=O
InChIInChI=1S/C12H14N2O3/c1-3-11(8(2)15)14-13-10-6-4-9(5-7-10)12(16)17/h4-7,11H,3H2,1-2H3,(H,16,17)/b14-13+
InChIKeyGYMDCLFADQJTRT-BUHFOSPRSA-N
XLogP2.84
TPSA79.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(butan-2-ylamino)phenyl]diazenyl]benzoic acid
CID 15508802
4-(1-phenylethyldiazenyl)benzoic acid
CID 91596137
4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]benzoic acid
CID 87187557
4-phenyldiazenylbenzoic acid
CID 15276
acetic acid;terephthalic acid
CID 158530154
4-[[methyl(pentan-2-yl)amino]diazenyl]benzoic acid
CID 23274809
propanoic acid;terephthalic acid
CID 158352815
4-[[butyl(methyl)amino]diazenyl]benzoic acid
CID 23274523
4-(trifluoromethyldiazenyl)benzoic acid
CID 21236546
terephthalic acid
CID 160582437
4-[[4-[(4-carboxyphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]benzoic acid
CID 177296906
4-[(4-propan-2-ylphenyl)methyldiazenyl]benzoic acid
CID 91897533

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxopentan-3-yldiazenyl)benzoic acid?
The IUPAC name of 4-(2-oxopentan-3-yldiazenyl)benzoic acid (CID 90784555) is 4-(2-oxopentan-3-yldiazenyl)benzoic acid.
What is the SMILES notation for 4-(2-oxopentan-3-yldiazenyl)benzoic acid?
The canonical SMILES for 4-(2-oxopentan-3-yldiazenyl)benzoic acid is CCC(/N=N/c1ccc(C(=O)O)cc1)C(C)=O.
What is the InChIKey of 4-(2-oxopentan-3-yldiazenyl)benzoic acid?
The InChIKey is GYMDCLFADQJTRT-BUHFOSPRSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-3-11(8(2)15)14-13-10-6-4-9(5-7-10)12(16)17/h4-7,11H,3H2,1-2H3,(H,16,17)/b14-13+.
What are the key properties of 4-(2-oxopentan-3-yldiazenyl)benzoic acid?
4-(2-oxopentan-3-yldiazenyl)benzoic acid has a molecular weight of 234.25 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxopentan-3-yldiazenyl)benzoic acid is sourced from PubChem (CID 90784555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).