3-[(2,6-dimethylphenyl)diazenyl]-4-hydroxypent-3-en-2-one

C13H16N2O2 — CID 136738719

IUPAC3-[(2,6-dimethylphenyl)diazenyl]-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(/N=N/c1c(C)cccc1C)=C(C)O
InChIInChI=1S/C13H16N2O2/c1-8-6-5-7-9(2)12(8)14-15-13(10(3)16)11(4)17/h5-7,16H,1-4H3/b13-10?,15-14+
InChIKeyUGAHFNHNYYBYDQ-NDQOOSGASA-N
MW232.28 g/mol
LogP3.77
Rot. Bonds3

About 3-[(2,6-dimethylphenyl)diazenyl]-4-hydroxypent-3-en-2-one

3-[(2,6-dimethylphenyl)diazenyl]-4-hydroxypent-3-en-2-one (PubChem CID 136738719) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-[(2,6-dimethylphenyl)diazenyl]-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name3-[(2,6-dimethylphenyl)diazenyl]-4-hydroxypent-3-en-2-one
PubChem CID136738719
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3-[(2,6-dimethylphenyl)diazenyl]-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(/N=N/c1c(C)cccc1C)=C(C)O
InChIInChI=1S/C13H16N2O2/c1-8-6-5-7-9(2)12(8)14-15-13(10(3)16)11(4)17/h5-7,16H,1-4H3/b13-10?,15-14+
InChIKeyUGAHFNHNYYBYDQ-NDQOOSGASA-N
XLogP3.77
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dimethylphenyl)diazenyl]-4-hydroxypent-3-en-2-one?
The IUPAC name of 3-[(2,6-dimethylphenyl)diazenyl]-4-hydroxypent-3-en-2-one (CID 136738719) is 3-[(2,6-dimethylphenyl)diazenyl]-4-hydroxypent-3-en-2-one.
What is the SMILES notation for 3-[(2,6-dimethylphenyl)diazenyl]-4-hydroxypent-3-en-2-one?
The canonical SMILES for 3-[(2,6-dimethylphenyl)diazenyl]-4-hydroxypent-3-en-2-one is CC(=O)C(/N=N/c1c(C)cccc1C)=C(C)O.
What is the InChIKey of 3-[(2,6-dimethylphenyl)diazenyl]-4-hydroxypent-3-en-2-one?
The InChIKey is UGAHFNHNYYBYDQ-NDQOOSGASA-N. The full InChI is InChI=1S/C13H16N2O2/c1-8-6-5-7-9(2)12(8)14-15-13(10(3)16)11(4)17/h5-7,16H,1-4H3/b13-10?,15-14+.
What are the key properties of 3-[(2,6-dimethylphenyl)diazenyl]-4-hydroxypent-3-en-2-one?
3-[(2,6-dimethylphenyl)diazenyl]-4-hydroxypent-3-en-2-one has a molecular weight of 232.28 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dimethylphenyl)diazenyl]-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 136738719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).