ethyl (Z)-3-(2-acetylphenyl)-2-azidoprop-2-enoate

C13H13N3O3 — CID 134868996

IUPACethyl (Z)-3-(2-acetylphenyl)-2-azidoprop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccccc1C(C)=O)N=[N+]=[N-]
InChIInChI=1S/C13H13N3O3/c1-3-19-13(18)12(15-16-14)8-10-6-4-5-7-11(10)9(2)17/h4-8H,3H2,1-2H3/b12-8-
InChIKeyPYNRQRFFXMUURY-WQLSENKSSA-N
MW259.26 g/mol
LogP3.10
Rot. Bonds5

About ethyl (Z)-3-(2-acetylphenyl)-2-azidoprop-2-enoate

ethyl (Z)-3-(2-acetylphenyl)-2-azidoprop-2-enoate (PubChem CID 134868996) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is ethyl (Z)-3-(2-acetylphenyl)-2-azidoprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(2-acetylphenyl)-2-azidoprop-2-enoate
PubChem CID134868996
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Nameethyl (Z)-3-(2-acetylphenyl)-2-azidoprop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccccc1C(C)=O)N=[N+]=[N-]
InChIInChI=1S/C13H13N3O3/c1-3-19-13(18)12(15-16-14)8-10-6-4-5-7-11(10)9(2)17/h4-8H,3H2,1-2H3/b12-8-
InChIKeyPYNRQRFFXMUURY-WQLSENKSSA-N
XLogP3.10
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'Michael_acceptor_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 (Z)-3-(2-acetylphenyl)-2-azidoprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(2-acetylphenyl)-2-azidoprop-2-enoate (CID 134868996) is ethyl (Z)-3-(2-acetylphenyl)-2-azidoprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(2-acetylphenyl)-2-azidoprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(2-acetylphenyl)-2-azidoprop-2-enoate is CCOC(=O)/C(=C/c1ccccc1C(C)=O)N=[N+]=[N-].
What is the InChIKey of ethyl (Z)-3-(2-acetylphenyl)-2-azidoprop-2-enoate?
The InChIKey is PYNRQRFFXMUURY-WQLSENKSSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-3-19-13(18)12(15-16-14)8-10-6-4-5-7-11(10)9(2)17/h4-8H,3H2,1-2H3/b12-8-.
What are the key properties of ethyl (Z)-3-(2-acetylphenyl)-2-azidoprop-2-enoate?
ethyl (Z)-3-(2-acetylphenyl)-2-azidoprop-2-enoate has a molecular weight of 259.26 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(2-acetylphenyl)-2-azidoprop-2-enoate is sourced from PubChem (CID 134868996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).