methyl 2-diazo-2-phenylacetate

C9H8N2O2 — CID 53436974

IUPACmethyl 2-diazo-2-phenylacetate
SMILESCOC(=O)C(=[N+]=[N-])c1ccccc1
InChIInChI=1S/C9H8N2O2/c1-13-9(12)8(11-10)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyHYAAEBUKCXOFDT-UHFFFAOYSA-N
MW176.17 g/mol
LogP0.88
Rot. Bonds2

About methyl 2-diazo-2-phenylacetate

methyl 2-diazo-2-phenylacetate (PubChem CID 53436974) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is methyl 2-diazo-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-diazo-2-phenylacetate
PubChem CID53436974
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Namemethyl 2-diazo-2-phenylacetate
SMILESCOC(=O)C(=[N+]=[N-])c1ccccc1
InChIInChI=1S/C9H8N2O2/c1-13-9(12)8(11-10)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyHYAAEBUKCXOFDT-UHFFFAOYSA-N
XLogP0.88
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 50.88
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-2-phenylacetate?
The IUPAC name of methyl 2-diazo-2-phenylacetate (CID 53436974) is methyl 2-diazo-2-phenylacetate.
What is the SMILES notation for methyl 2-diazo-2-phenylacetate?
The canonical SMILES for methyl 2-diazo-2-phenylacetate is COC(=O)C(=[N+]=[N-])c1ccccc1.
What is the InChIKey of methyl 2-diazo-2-phenylacetate?
The InChIKey is HYAAEBUKCXOFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-13-9(12)8(11-10)7-5-3-2-4-6-7/h2-6H,1H3.
What are the key properties of methyl 2-diazo-2-phenylacetate?
methyl 2-diazo-2-phenylacetate has a molecular weight of 176.17 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-diazo-2-phenylacetate is sourced from PubChem (CID 53436974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).