but-3-enyl 2-diazo-2-phenylacetate

C12H12N2O2 — CID 122367366

IUPACbut-3-enyl 2-diazo-2-phenylacetate
SMILESC=CCCOC(=O)C(=[N+]=[N-])c1ccccc1
InChIInChI=1S/C12H12N2O2/c1-2-3-9-16-12(15)11(14-13)10-7-5-4-6-8-10/h2,4-8H,1,3,9H2
InChIKeyRSPXWVFLWYAUOI-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.82
Rot. Bonds5

About but-3-enyl 2-diazo-2-phenylacetate

but-3-enyl 2-diazo-2-phenylacetate (PubChem CID 122367366) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is but-3-enyl 2-diazo-2-phenylacetate.

Molecular Properties

Compound Namebut-3-enyl 2-diazo-2-phenylacetate
PubChem CID122367366
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Namebut-3-enyl 2-diazo-2-phenylacetate
SMILESC=CCCOC(=O)C(=[N+]=[N-])c1ccccc1
InChIInChI=1S/C12H12N2O2/c1-2-3-9-16-12(15)11(14-13)10-7-5-4-6-8-10/h2,4-8H,1,3,9H2
InChIKeyRSPXWVFLWYAUOI-UHFFFAOYSA-N
XLogP1.82
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze but-3-enyl 2-diazo-2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of but-3-enyl 2-diazo-2-phenylacetate?
The IUPAC name of but-3-enyl 2-diazo-2-phenylacetate (CID 122367366) is but-3-enyl 2-diazo-2-phenylacetate.
What is the SMILES notation for but-3-enyl 2-diazo-2-phenylacetate?
The canonical SMILES for but-3-enyl 2-diazo-2-phenylacetate is C=CCCOC(=O)C(=[N+]=[N-])c1ccccc1.
What is the InChIKey of but-3-enyl 2-diazo-2-phenylacetate?
The InChIKey is RSPXWVFLWYAUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-2-3-9-16-12(15)11(14-13)10-7-5-4-6-8-10/h2,4-8H,1,3,9H2.
What are the key properties of but-3-enyl 2-diazo-2-phenylacetate?
but-3-enyl 2-diazo-2-phenylacetate has a molecular weight of 216.24 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl 2-diazo-2-phenylacetate is sourced from PubChem (CID 122367366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).