3-[(4-acetylphenyl)diazenyl]-4-hydroxypent-3-en-2-one

C13H14N2O3 — CID 135496450

IUPAC3-[(4-acetylphenyl)diazenyl]-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(/N=N/c1ccc(C(C)=O)cc1)=C(C)O
InChIInChI=1S/C13H14N2O3/c1-8(16)11-4-6-12(7-5-11)14-15-13(9(2)17)10(3)18/h4-7,17H,1-3H3/b13-9?,15-14+
InChIKeySEGRNFQGLODJTC-GUPDVSJASA-N
MW246.27 g/mol
LogP3.35
Rot. Bonds4

About 3-[(4-acetylphenyl)diazenyl]-4-hydroxypent-3-en-2-one

3-[(4-acetylphenyl)diazenyl]-4-hydroxypent-3-en-2-one (PubChem CID 135496450) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-[(4-acetylphenyl)diazenyl]-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name3-[(4-acetylphenyl)diazenyl]-4-hydroxypent-3-en-2-one
PubChem CID135496450
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name3-[(4-acetylphenyl)diazenyl]-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(/N=N/c1ccc(C(C)=O)cc1)=C(C)O
InChIInChI=1S/C13H14N2O3/c1-8(16)11-4-6-12(7-5-11)14-15-13(9(2)17)10(3)18/h4-7,17H,1-3H3/b13-9?,15-14+
InChIKeySEGRNFQGLODJTC-GUPDVSJASA-N
XLogP3.35
TPSA79.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[(4-acetylphenyl)diazenyl]-4-hydroxypent-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-[[4-(dimethylamino)phenyl]diazenyl]-4-hydroxypent-3-en-2-one
CID 135671312
(Z)-4-hydroxy-3-[[3-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]phenyl]diazenyl]pent-3-en-2-one
CID 177384143
ethane;1-(4-phenyldiazenylphenyl)ethanone
CID 165138177
(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yldiazenyl)-4-hydroxypent-3-en-2-one
CID 135421502
(Z)-3-[(2,6-difluorophenyl)diazenyl]-4-hydroxypent-3-en-2-one
CID 135411653
(Z)-3-[(3-chlorophenyl)diazenyl]-4-hydroxypent-3-en-2-one
CID 135868221
(Z)-3-[(3-fluorophenyl)diazenyl]-4-hydroxypent-3-en-2-one
CID 135672253
3-hydroxy-4-[[(E)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]benzoic acid
CID 177428286
methyl-(4-methylphenyl)diazene;bis(1-(4-methylphenyl)ethanone)
CID 159441223
3-[(2,6-dimethylphenyl)diazenyl]-4-hydroxypent-3-en-2-one
CID 136738719
4-[[(E)-3-hydroxy-1-oxo-1-phenylmethoxybut-2-en-2-yl]diazenyl]benzoic acid
CID 135498815
(E)-2-[(4-chlorophenyl)diazenyl]-3-hydroxy-N-methylbut-2-enamide
CID 137179746

Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetylphenyl)diazenyl]-4-hydroxypent-3-en-2-one?
The IUPAC name of 3-[(4-acetylphenyl)diazenyl]-4-hydroxypent-3-en-2-one (CID 135496450) is 3-[(4-acetylphenyl)diazenyl]-4-hydroxypent-3-en-2-one.
What is the SMILES notation for 3-[(4-acetylphenyl)diazenyl]-4-hydroxypent-3-en-2-one?
The canonical SMILES for 3-[(4-acetylphenyl)diazenyl]-4-hydroxypent-3-en-2-one is CC(=O)C(/N=N/c1ccc(C(C)=O)cc1)=C(C)O.
What is the InChIKey of 3-[(4-acetylphenyl)diazenyl]-4-hydroxypent-3-en-2-one?
The InChIKey is SEGRNFQGLODJTC-GUPDVSJASA-N. The full InChI is InChI=1S/C13H14N2O3/c1-8(16)11-4-6-12(7-5-11)14-15-13(9(2)17)10(3)18/h4-7,17H,1-3H3/b13-9?,15-14+.
What are the key properties of 3-[(4-acetylphenyl)diazenyl]-4-hydroxypent-3-en-2-one?
3-[(4-acetylphenyl)diazenyl]-4-hydroxypent-3-en-2-one has a molecular weight of 246.27 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-acetylphenyl)diazenyl]-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 135496450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).