[(E)-4-azidobut-2-enyl] 2-(2-chlorophenyl)acetate

C12H12ClN3O2 — CID 166069239

IUPAC[(E)-4-azidobut-2-enyl] 2-(2-chlorophenyl)acetate
SMILES[N-]=[N+]=NC/C=C/COC(=O)Cc1ccccc1Cl
InChIInChI=1S/C12H12ClN3O2/c13-11-6-2-1-5-10(11)9-12(17)18-8-4-3-7-15-16-14/h1-6H,7-9H2/b4-3+
InChIKeyKZSHRORIJKGEQZ-ONEGZZNKSA-N
MW265.70 g/mol
LogP3.29
Rot. Bonds6

About [(E)-4-azidobut-2-enyl] 2-(2-chlorophenyl)acetate

[(E)-4-azidobut-2-enyl] 2-(2-chlorophenyl)acetate (PubChem CID 166069239) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is [(E)-4-azidobut-2-enyl] 2-(2-chlorophenyl)acetate.

Molecular Properties

Compound Name[(E)-4-azidobut-2-enyl] 2-(2-chlorophenyl)acetate
PubChem CID166069239
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Name[(E)-4-azidobut-2-enyl] 2-(2-chlorophenyl)acetate
SMILES[N-]=[N+]=NC/C=C/COC(=O)Cc1ccccc1Cl
InChIInChI=1S/C12H12ClN3O2/c13-11-6-2-1-5-10(11)9-12(17)18-8-4-3-7-15-16-14/h1-6H,7-9H2/b4-3+
InChIKeyKZSHRORIJKGEQZ-ONEGZZNKSA-N
XLogP3.29
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-azidobut-2-enyl] 2-(2-chlorophenyl)acetate?
The IUPAC name of [(E)-4-azidobut-2-enyl] 2-(2-chlorophenyl)acetate (CID 166069239) is [(E)-4-azidobut-2-enyl] 2-(2-chlorophenyl)acetate.
What is the SMILES notation for [(E)-4-azidobut-2-enyl] 2-(2-chlorophenyl)acetate?
The canonical SMILES for [(E)-4-azidobut-2-enyl] 2-(2-chlorophenyl)acetate is [N-]=[N+]=NC/C=C/COC(=O)Cc1ccccc1Cl.
What is the InChIKey of [(E)-4-azidobut-2-enyl] 2-(2-chlorophenyl)acetate?
The InChIKey is KZSHRORIJKGEQZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c13-11-6-2-1-5-10(11)9-12(17)18-8-4-3-7-15-16-14/h1-6H,7-9H2/b4-3+.
What are the key properties of [(E)-4-azidobut-2-enyl] 2-(2-chlorophenyl)acetate?
[(E)-4-azidobut-2-enyl] 2-(2-chlorophenyl)acetate has a molecular weight of 265.70 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-azidobut-2-enyl] 2-(2-chlorophenyl)acetate is sourced from PubChem (CID 166069239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).