ethyl 3-(4-acetyloxyphenyl)-2-diazo-3-oxopropanoate

C13H12N2O5 — CID 54009034

IUPACethyl 3-(4-acetyloxyphenyl)-2-diazo-3-oxopropanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C13H12N2O5/c1-3-19-13(18)11(15-14)12(17)9-4-6-10(7-5-9)20-8(2)16/h4-7H,3H2,1-2H3
InChIKeyKQZIPQOMSGDUQQ-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.03
Rot. Bonds5

About ethyl 3-(4-acetyloxyphenyl)-2-diazo-3-oxopropanoate

ethyl 3-(4-acetyloxyphenyl)-2-diazo-3-oxopropanoate (PubChem CID 54009034) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is ethyl 3-(4-acetyloxyphenyl)-2-diazo-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(4-acetyloxyphenyl)-2-diazo-3-oxopropanoate
PubChem CID54009034
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Nameethyl 3-(4-acetyloxyphenyl)-2-diazo-3-oxopropanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C13H12N2O5/c1-3-19-13(18)11(15-14)12(17)9-4-6-10(7-5-9)20-8(2)16/h4-7H,3H2,1-2H3
InChIKeyKQZIPQOMSGDUQQ-UHFFFAOYSA-N
XLogP1.03
TPSA106.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-acetyloxyphenyl)benzoate
CID 122206053
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
methyl 2-diazo-3-(4-methylphenyl)-3-oxopropanoate
CID 136999505
ethyl 2-oxo-2-(4-propylphenyl)acetate
CID 2758899
diethyl 2-(4-acetyloxyphenyl)propanedioate
CID 134937799
ethyl (E)-3-(4-methoxyphenyl)-2-methylbut-2-enoate
CID 14981539
ethyl (Z)-2,3-difluoro-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 102175200
ethyl 2-diazo-3-oxo-5,5-diphenylpent-4-enoate
CID 71326547
ethyl 2-(4-hydroxyphenyl)-2-oxoacetate
CID 11715332
[4-(diethylcarbamoyl)phenyl] acetate
CID 683590
ethyl 2-(4-bromophenyl)-2-diazoacetate
CID 53401259
ethyl (2S)-3-(4-acetyloxyphenyl)-2-aminopropanoate
CID 146209579

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-acetyloxyphenyl)-2-diazo-3-oxopropanoate?
The IUPAC name of ethyl 3-(4-acetyloxyphenyl)-2-diazo-3-oxopropanoate (CID 54009034) is ethyl 3-(4-acetyloxyphenyl)-2-diazo-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(4-acetyloxyphenyl)-2-diazo-3-oxopropanoate?
The canonical SMILES for ethyl 3-(4-acetyloxyphenyl)-2-diazo-3-oxopropanoate is CCOC(=O)C(=[N+]=[N-])C(=O)c1ccc(OC(C)=O)cc1.
What is the InChIKey of ethyl 3-(4-acetyloxyphenyl)-2-diazo-3-oxopropanoate?
The InChIKey is KQZIPQOMSGDUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-3-19-13(18)11(15-14)12(17)9-4-6-10(7-5-9)20-8(2)16/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-acetyloxyphenyl)-2-diazo-3-oxopropanoate?
ethyl 3-(4-acetyloxyphenyl)-2-diazo-3-oxopropanoate has a molecular weight of 276.25 g/mol, XLogP of 1.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-acetyloxyphenyl)-2-diazo-3-oxopropanoate is sourced from PubChem (CID 54009034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).