methyl 2-diazo-3-phenylpropanoate

C10H10N2O2 — CID 85303691

IUPACmethyl 2-diazo-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)=[N+]=[N-]
InChIInChI=1S/C10H10N2O2/c1-14-10(13)9(12-11)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyZVLDVPQPZYLWBW-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.07
Rot. Bonds3

About methyl 2-diazo-3-phenylpropanoate

methyl 2-diazo-3-phenylpropanoate (PubChem CID 85303691) has the molecular formula C10H10N2O2 and a molecular weight of 190.20 g/mol. Its IUPAC name is methyl 2-diazo-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-diazo-3-phenylpropanoate
PubChem CID85303691
Molecular FormulaC10H10N2O2
Molecular Weight190.20 g/mol
Exact Mass190.07
IUPAC Namemethyl 2-diazo-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)=[N+]=[N-]
InChIInChI=1S/C10H10N2O2/c1-14-10(13)9(12-11)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyZVLDVPQPZYLWBW-UHFFFAOYSA-N
XLogP1.07
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.07
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-3-phenylpropanoate?
The IUPAC name of methyl 2-diazo-3-phenylpropanoate (CID 85303691) is methyl 2-diazo-3-phenylpropanoate.
What is the SMILES notation for methyl 2-diazo-3-phenylpropanoate?
The canonical SMILES for methyl 2-diazo-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)=[N+]=[N-].
What is the InChIKey of methyl 2-diazo-3-phenylpropanoate?
The InChIKey is ZVLDVPQPZYLWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2/c1-14-10(13)9(12-11)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3.
What are the key properties of methyl 2-diazo-3-phenylpropanoate?
methyl 2-diazo-3-phenylpropanoate has a molecular weight of 190.20 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-diazo-3-phenylpropanoate is sourced from PubChem (CID 85303691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).