methyl 2-(2-acetylphenyl)-2-diazoacetate

C11H10N2O3 — CID 164680872

IUPACmethyl 2-(2-acetylphenyl)-2-diazoacetate
SMILESCOC(=O)C(=[N+]=[N-])c1ccccc1C(C)=O
InChIInChI=1S/C11H10N2O3/c1-7(14)8-5-3-4-6-9(8)10(13-12)11(15)16-2/h3-6H,1-2H3
InChIKeyQHYCLXRMXVRPGM-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.08
Rot. Bonds3

About methyl 2-(2-acetylphenyl)-2-diazoacetate

methyl 2-(2-acetylphenyl)-2-diazoacetate (PubChem CID 164680872) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is methyl 2-(2-acetylphenyl)-2-diazoacetate.

Molecular Properties

Compound Namemethyl 2-(2-acetylphenyl)-2-diazoacetate
PubChem CID164680872
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Namemethyl 2-(2-acetylphenyl)-2-diazoacetate
SMILESCOC(=O)C(=[N+]=[N-])c1ccccc1C(C)=O
InChIInChI=1S/C11H10N2O3/c1-7(14)8-5-3-4-6-9(8)10(13-12)11(15)16-2/h3-6H,1-2H3
InChIKeyQHYCLXRMXVRPGM-UHFFFAOYSA-N
XLogP1.08
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 ≤ 51.08
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-acetylphenyl)-2-diazoacetate?
The IUPAC name of methyl 2-(2-acetylphenyl)-2-diazoacetate (CID 164680872) is methyl 2-(2-acetylphenyl)-2-diazoacetate.
What is the SMILES notation for methyl 2-(2-acetylphenyl)-2-diazoacetate?
The canonical SMILES for methyl 2-(2-acetylphenyl)-2-diazoacetate is COC(=O)C(=[N+]=[N-])c1ccccc1C(C)=O.
What is the InChIKey of methyl 2-(2-acetylphenyl)-2-diazoacetate?
The InChIKey is QHYCLXRMXVRPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-7(14)8-5-3-4-6-9(8)10(13-12)11(15)16-2/h3-6H,1-2H3.
What are the key properties of methyl 2-(2-acetylphenyl)-2-diazoacetate?
methyl 2-(2-acetylphenyl)-2-diazoacetate has a molecular weight of 218.21 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-acetylphenyl)-2-diazoacetate is sourced from PubChem (CID 164680872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).