methyl 2-diazo-3-oxo-3-phenylpropanoate

C10H8N2O3 — CID 3755895

IUPACmethyl 2-diazo-3-oxo-3-phenylpropanoate
SMILESCOC(=O)C(=[N+]=[N-])C(=O)c1ccccc1
InChIInChI=1S/C10H8N2O3/c1-15-10(14)8(12-11)9(13)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyNBCDTBRUCMPAJE-UHFFFAOYSA-N
MW204.18 g/mol
LogP0.71
Rot. Bonds3

About methyl 2-diazo-3-oxo-3-phenylpropanoate

methyl 2-diazo-3-oxo-3-phenylpropanoate (PubChem CID 3755895) has the molecular formula C10H8N2O3 and a molecular weight of 204.18 g/mol. Its IUPAC name is methyl 2-diazo-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-diazo-3-oxo-3-phenylpropanoate
PubChem CID3755895
Molecular FormulaC10H8N2O3
Molecular Weight204.18 g/mol
Exact Mass204.05
IUPAC Namemethyl 2-diazo-3-oxo-3-phenylpropanoate
SMILESCOC(=O)C(=[N+]=[N-])C(=O)c1ccccc1
InChIInChI=1S/C10H8N2O3/c1-15-10(14)8(12-11)9(13)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyNBCDTBRUCMPAJE-UHFFFAOYSA-N
XLogP0.71
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 50.71
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-3-phenylpropanoate?
The IUPAC name of methyl 2-diazo-3-oxo-3-phenylpropanoate (CID 3755895) is methyl 2-diazo-3-oxo-3-phenylpropanoate.
What is the SMILES notation for methyl 2-diazo-3-oxo-3-phenylpropanoate?
The canonical SMILES for methyl 2-diazo-3-oxo-3-phenylpropanoate is COC(=O)C(=[N+]=[N-])C(=O)c1ccccc1.
What is the InChIKey of methyl 2-diazo-3-oxo-3-phenylpropanoate?
The InChIKey is NBCDTBRUCMPAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3/c1-15-10(14)8(12-11)9(13)7-5-3-2-4-6-7/h2-6H,1H3.
What are the key properties of methyl 2-diazo-3-oxo-3-phenylpropanoate?
methyl 2-diazo-3-oxo-3-phenylpropanoate has a molecular weight of 204.18 g/mol, XLogP of 0.71, 3 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-3-phenylpropanoate is sourced from PubChem (CID 3755895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).