ethyl 2-diazo-3-oxo-3-phenylpropanoate

C11H10N2O3 — CID 605325

IUPACethyl 2-diazo-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)c1ccccc1
InChIInChI=1S/C11H10N2O3/c1-2-16-11(15)9(13-12)10(14)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyUORPZKSQFCKMOW-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.10
Rot. Bonds4

About ethyl 2-diazo-3-oxo-3-phenylpropanoate

ethyl 2-diazo-3-oxo-3-phenylpropanoate (PubChem CID 605325) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is ethyl 2-diazo-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-diazo-3-oxo-3-phenylpropanoate
PubChem CID605325
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Nameethyl 2-diazo-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)c1ccccc1
InChIInChI=1S/C11H10N2O3/c1-2-16-11(15)9(13-12)10(14)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyUORPZKSQFCKMOW-UHFFFAOYSA-N
XLogP1.10
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.10
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-diazo-3-oxo-3-phenylpropanoate?
The IUPAC name of ethyl 2-diazo-3-oxo-3-phenylpropanoate (CID 605325) is ethyl 2-diazo-3-oxo-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-diazo-3-oxo-3-phenylpropanoate?
The canonical SMILES for ethyl 2-diazo-3-oxo-3-phenylpropanoate is CCOC(=O)C(=[N+]=[N-])C(=O)c1ccccc1.
What is the InChIKey of ethyl 2-diazo-3-oxo-3-phenylpropanoate?
The InChIKey is UORPZKSQFCKMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-2-16-11(15)9(13-12)10(14)8-6-4-3-5-7-8/h3-7H,2H2,1H3.
What are the key properties of ethyl 2-diazo-3-oxo-3-phenylpropanoate?
ethyl 2-diazo-3-oxo-3-phenylpropanoate has a molecular weight of 218.21 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazo-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 605325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).