methyl 2-diazo-3-(4-methylphenyl)-3-oxopropanoate

C11H10N2O3 — CID 136999505

IUPACmethyl 2-diazo-3-(4-methylphenyl)-3-oxopropanoate
SMILESCOC(=O)C(=[N+]=[N-])C(=O)c1ccc(C)cc1
InChIInChI=1S/C11H10N2O3/c1-7-3-5-8(6-4-7)10(14)9(13-12)11(15)16-2/h3-6H,1-2H3
InChIKeySWAVSZOUOODLCV-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.02
Rot. Bonds3

About methyl 2-diazo-3-(4-methylphenyl)-3-oxopropanoate

methyl 2-diazo-3-(4-methylphenyl)-3-oxopropanoate (PubChem CID 136999505) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is methyl 2-diazo-3-(4-methylphenyl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2-diazo-3-(4-methylphenyl)-3-oxopropanoate
PubChem CID136999505
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Namemethyl 2-diazo-3-(4-methylphenyl)-3-oxopropanoate
SMILESCOC(=O)C(=[N+]=[N-])C(=O)c1ccc(C)cc1
InChIInChI=1S/C11H10N2O3/c1-7-3-5-8(6-4-7)10(14)9(13-12)11(15)16-2/h3-6H,1-2H3
InChIKeySWAVSZOUOODLCV-UHFFFAOYSA-N
XLogP1.02
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(4-methylphenyl)-3-oxopropanoate
CID 292637
Methyl 3-(4-methylphenyl)-3-oxopropanoate
CID 291780
Methyl 4-dodecylbenzoylacetate
CID 4437317
Methyl 3-(4-acetylphenyl)propanoate
CID 231342
Methyl 3-oxo-3-phenylpropanoate
CID 348462
Ethyl 3-(4-Cyanophenyl)-3-oxopropionate
CID 2757969
Methyl 3-(4-cyanophenyl)-3-oxopropanoate
CID 2757970
(1Z)-2-Diazonio-3-methoxy-3-oxo-1-phenylprop-1-en-1-olate
CID 3755895
Methyl 3-(4-hexylphenyl)-3-oxopropanoate
CID 12361455
Methyl 3-(4-decylphenyl)-3-oxopropanoate
CID 12361456
(1Z)-1-(4-Chlorophenyl)-2-diazonio-3-methoxy-3-oxoprop-1-en-1-olate
CID 3722635
Methyl 2-diazo-3-(4-fluorophenyl)-3-oxopropanoate
CID 76216836

Frequently Asked Questions

What is the IUPAC name of methyl 2-diazo-3-(4-methylphenyl)-3-oxopropanoate?
The IUPAC name of methyl 2-diazo-3-(4-methylphenyl)-3-oxopropanoate (CID 136999505) is methyl 2-diazo-3-(4-methylphenyl)-3-oxopropanoate.
What is the SMILES notation for methyl 2-diazo-3-(4-methylphenyl)-3-oxopropanoate?
The canonical SMILES for methyl 2-diazo-3-(4-methylphenyl)-3-oxopropanoate is COC(=O)C(=[N+]=[N-])C(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-diazo-3-(4-methylphenyl)-3-oxopropanoate?
The InChIKey is SWAVSZOUOODLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-7-3-5-8(6-4-7)10(14)9(13-12)11(15)16-2/h3-6H,1-2H3.
What are the key properties of methyl 2-diazo-3-(4-methylphenyl)-3-oxopropanoate?
methyl 2-diazo-3-(4-methylphenyl)-3-oxopropanoate has a molecular weight of 218.21 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-diazo-3-(4-methylphenyl)-3-oxopropanoate is sourced from PubChem (CID 136999505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).