[4-(4-diazo-3-oxobutyl)phenyl] acetate

C12H12N2O3 — CID 71365535

IUPAC[4-(4-diazo-3-oxobutyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(CCC(=O)C=[N+]=[N-])cc1
InChIInChI=1S/C12H12N2O3/c1-9(15)17-12-6-3-10(4-7-12)2-5-11(16)8-14-13/h3-4,6-8H,2,5H2,1H3
InChIKeyZQCXMOMJZMGINY-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.41
Rot. Bonds5

About [4-(4-diazo-3-oxobutyl)phenyl] acetate

[4-(4-diazo-3-oxobutyl)phenyl] acetate (PubChem CID 71365535) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is [4-(4-diazo-3-oxobutyl)phenyl] acetate.

Molecular Properties

Compound Name[4-(4-diazo-3-oxobutyl)phenyl] acetate
PubChem CID71365535
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name[4-(4-diazo-3-oxobutyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(CCC(=O)C=[N+]=[N-])cc1
InChIInChI=1S/C12H12N2O3/c1-9(15)17-12-6-3-10(4-7-12)2-5-11(16)8-14-13/h3-4,6-8H,2,5H2,1H3
InChIKeyZQCXMOMJZMGINY-UHFFFAOYSA-N
XLogP1.41
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[4-(3,4-dioxobutyl)phenyl] acetate
CID 171063043
1-diazo-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-one
CID 57025166
[4-[(E)-5-(4-acetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate
CID 102288396
[4-(4,4,4-trifluoro-3-oxobutyl)phenyl] acetate
CID 172606367
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
[4-(2-chloroethyl)phenyl] acetate
CID 11847845
[4-[(E)-but-2-enyl]phenyl] acetate
CID 56613774
(4-but-2-enylphenyl) acetate
CID 57109084
[4-[(dimethylamino)methyl]phenyl] acetate
CID 102268693
(4-decylphenyl) acetate
CID 57064765
[4-[3-acetyloxy-7-(4-acetyloxyphenyl)-5-oxoheptyl]phenyl] acetate
CID 71329120
[4-[(2E)-3,7-dimethylocta-2,6-dienyl]phenyl] acetate
CID 57454428

Frequently Asked Questions

What is the IUPAC name of [4-(4-diazo-3-oxobutyl)phenyl] acetate?
The IUPAC name of [4-(4-diazo-3-oxobutyl)phenyl] acetate (CID 71365535) is [4-(4-diazo-3-oxobutyl)phenyl] acetate.
What is the SMILES notation for [4-(4-diazo-3-oxobutyl)phenyl] acetate?
The canonical SMILES for [4-(4-diazo-3-oxobutyl)phenyl] acetate is CC(=O)Oc1ccc(CCC(=O)C=[N+]=[N-])cc1.
What is the InChIKey of [4-(4-diazo-3-oxobutyl)phenyl] acetate?
The InChIKey is ZQCXMOMJZMGINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-9(15)17-12-6-3-10(4-7-12)2-5-11(16)8-14-13/h3-4,6-8H,2,5H2,1H3.
What are the key properties of [4-(4-diazo-3-oxobutyl)phenyl] acetate?
[4-(4-diazo-3-oxobutyl)phenyl] acetate has a molecular weight of 232.24 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-diazo-3-oxobutyl)phenyl] acetate is sourced from PubChem (CID 71365535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).