ethyl 2-[(Z)-2-azido-3-methoxy-3-oxoprop-1-enyl]benzoate

C13H13N3O4 — CID 134869040

IUPACethyl 2-[(Z)-2-azido-3-methoxy-3-oxoprop-1-enyl]benzoate
SMILESCCOC(=O)c1ccccc1/C=C(\N=[N+]=[N-])C(=O)OC
InChIInChI=1S/C13H13N3O4/c1-3-20-12(17)10-7-5-4-6-9(10)8-11(15-16-14)13(18)19-2/h4-8H,3H2,1-2H3/b11-8-
InChIKeyZKOZAEOYIXPYEC-FLIBITNWSA-N
MW275.26 g/mol
LogP2.69
Rot. Bonds5

About ethyl 2-[(Z)-2-azido-3-methoxy-3-oxoprop-1-enyl]benzoate

ethyl 2-[(Z)-2-azido-3-methoxy-3-oxoprop-1-enyl]benzoate (PubChem CID 134869040) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is ethyl 2-[(Z)-2-azido-3-methoxy-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[(Z)-2-azido-3-methoxy-3-oxoprop-1-enyl]benzoate
PubChem CID134869040
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Nameethyl 2-[(Z)-2-azido-3-methoxy-3-oxoprop-1-enyl]benzoate
SMILESCCOC(=O)c1ccccc1/C=C(\N=[N+]=[N-])C(=O)OC
InChIInChI=1S/C13H13N3O4/c1-3-20-12(17)10-7-5-4-6-9(10)8-11(15-16-14)13(18)19-2/h4-8H,3H2,1-2H3/b11-8-
InChIKeyZKOZAEOYIXPYEC-FLIBITNWSA-N
XLogP2.69
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[(Z)-2-azido-3-methoxy-3-oxoprop-1-enyl]benzoate?
The IUPAC name of ethyl 2-[(Z)-2-azido-3-methoxy-3-oxoprop-1-enyl]benzoate (CID 134869040) is ethyl 2-[(Z)-2-azido-3-methoxy-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for ethyl 2-[(Z)-2-azido-3-methoxy-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for ethyl 2-[(Z)-2-azido-3-methoxy-3-oxoprop-1-enyl]benzoate is CCOC(=O)c1ccccc1/C=C(\N=[N+]=[N-])C(=O)OC.
What is the InChIKey of ethyl 2-[(Z)-2-azido-3-methoxy-3-oxoprop-1-enyl]benzoate?
The InChIKey is ZKOZAEOYIXPYEC-FLIBITNWSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-3-20-12(17)10-7-5-4-6-9(10)8-11(15-16-14)13(18)19-2/h4-8H,3H2,1-2H3/b11-8-.
What are the key properties of ethyl 2-[(Z)-2-azido-3-methoxy-3-oxoprop-1-enyl]benzoate?
ethyl 2-[(Z)-2-azido-3-methoxy-3-oxoprop-1-enyl]benzoate has a molecular weight of 275.26 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(Z)-2-azido-3-methoxy-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 134869040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).