ethyl 2-diazo-3-phenylpropanoate

C11H12N2O2 — CID 72738061

IUPACethyl 2-diazo-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)=[N+]=[N-]
InChIInChI=1S/C11H12N2O2/c1-2-15-11(14)10(13-12)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyFTFSNCJHJPQQNL-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.46
Rot. Bonds4

About ethyl 2-diazo-3-phenylpropanoate

ethyl 2-diazo-3-phenylpropanoate (PubChem CID 72738061) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is ethyl 2-diazo-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-diazo-3-phenylpropanoate
PubChem CID72738061
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Nameethyl 2-diazo-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)=[N+]=[N-]
InChIInChI=1S/C11H12N2O2/c1-2-15-11(14)10(13-12)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyFTFSNCJHJPQQNL-UHFFFAOYSA-N
XLogP1.46
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.46
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 ethyl 2-diazo-3-phenylpropanoate?
The IUPAC name of ethyl 2-diazo-3-phenylpropanoate (CID 72738061) is ethyl 2-diazo-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-diazo-3-phenylpropanoate?
The canonical SMILES for ethyl 2-diazo-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)=[N+]=[N-].
What is the InChIKey of ethyl 2-diazo-3-phenylpropanoate?
The InChIKey is FTFSNCJHJPQQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-2-15-11(14)10(13-12)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 2-diazo-3-phenylpropanoate?
ethyl 2-diazo-3-phenylpropanoate has a molecular weight of 204.23 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazo-3-phenylpropanoate is sourced from PubChem (CID 72738061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).