methyl 2-diazo-3-(2,4,6-trimethylphenyl)propanoate

C13H16N2O2 — CID 75298038

IUPACmethyl 2-diazo-3-(2,4,6-trimethylphenyl)propanoate
SMILESCOC(=O)C(Cc1c(C)cc(C)cc1C)=[N+]=[N-]
InChIInChI=1S/C13H16N2O2/c1-8-5-9(2)11(10(3)6-8)7-12(15-14)13(16)17-4/h5-6H,7H2,1-4H3
InChIKeyZLHGFJJEVGPKHO-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.00
Rot. Bonds3

About methyl 2-diazo-3-(2,4,6-trimethylphenyl)propanoate

methyl 2-diazo-3-(2,4,6-trimethylphenyl)propanoate (PubChem CID 75298038) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl 2-diazo-3-(2,4,6-trimethylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-diazo-3-(2,4,6-trimethylphenyl)propanoate
PubChem CID75298038
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Namemethyl 2-diazo-3-(2,4,6-trimethylphenyl)propanoate
SMILESCOC(=O)C(Cc1c(C)cc(C)cc1C)=[N+]=[N-]
InChIInChI=1S/C13H16N2O2/c1-8-5-9(2)11(10(3)6-8)7-12(15-14)13(16)17-4/h5-6H,7H2,1-4H3
InChIKeyZLHGFJJEVGPKHO-UHFFFAOYSA-N
XLogP2.00
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-diazo-3-(2,4,6-trimethylphenyl)propanoate?
The IUPAC name of methyl 2-diazo-3-(2,4,6-trimethylphenyl)propanoate (CID 75298038) is methyl 2-diazo-3-(2,4,6-trimethylphenyl)propanoate.
What is the SMILES notation for methyl 2-diazo-3-(2,4,6-trimethylphenyl)propanoate?
The canonical SMILES for methyl 2-diazo-3-(2,4,6-trimethylphenyl)propanoate is COC(=O)C(Cc1c(C)cc(C)cc1C)=[N+]=[N-].
What is the InChIKey of methyl 2-diazo-3-(2,4,6-trimethylphenyl)propanoate?
The InChIKey is ZLHGFJJEVGPKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-8-5-9(2)11(10(3)6-8)7-12(15-14)13(16)17-4/h5-6H,7H2,1-4H3.
What are the key properties of methyl 2-diazo-3-(2,4,6-trimethylphenyl)propanoate?
methyl 2-diazo-3-(2,4,6-trimethylphenyl)propanoate has a molecular weight of 232.28 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-diazo-3-(2,4,6-trimethylphenyl)propanoate is sourced from PubChem (CID 75298038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).