methyl 2-diazo-3-oxo-4-phenylbutanoate

C11H10N2O3 — CID 101260568

IUPACmethyl 2-diazo-3-oxo-4-phenylbutanoate
SMILESCOC(=O)C(=[N+]=[N-])C(=O)Cc1ccccc1
InChIInChI=1S/C11H10N2O3/c1-16-11(15)10(13-12)9(14)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyICPGHEVOQHBEQU-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.64
Rot. Bonds4

About methyl 2-diazo-3-oxo-4-phenylbutanoate

methyl 2-diazo-3-oxo-4-phenylbutanoate (PubChem CID 101260568) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is methyl 2-diazo-3-oxo-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-diazo-3-oxo-4-phenylbutanoate
PubChem CID101260568
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Namemethyl 2-diazo-3-oxo-4-phenylbutanoate
SMILESCOC(=O)C(=[N+]=[N-])C(=O)Cc1ccccc1
InChIInChI=1S/C11H10N2O3/c1-16-11(15)10(13-12)9(14)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyICPGHEVOQHBEQU-UHFFFAOYSA-N
XLogP0.64
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 ≤ 50.64
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 methyl 2-diazo-3-oxo-4-phenylbutanoate?
The IUPAC name of methyl 2-diazo-3-oxo-4-phenylbutanoate (CID 101260568) is methyl 2-diazo-3-oxo-4-phenylbutanoate.
What is the SMILES notation for methyl 2-diazo-3-oxo-4-phenylbutanoate?
The canonical SMILES for methyl 2-diazo-3-oxo-4-phenylbutanoate is COC(=O)C(=[N+]=[N-])C(=O)Cc1ccccc1.
What is the InChIKey of methyl 2-diazo-3-oxo-4-phenylbutanoate?
The InChIKey is ICPGHEVOQHBEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-16-11(15)10(13-12)9(14)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3.
What are the key properties of methyl 2-diazo-3-oxo-4-phenylbutanoate?
methyl 2-diazo-3-oxo-4-phenylbutanoate has a molecular weight of 218.21 g/mol, XLogP of 0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-diazo-3-oxo-4-phenylbutanoate is sourced from PubChem (CID 101260568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).