ethyl 2-[2-(azidomethyl)-3-fluorophenyl]-3-oxoprop-2-enoate

C12H10FN3O3 — CID 141236450

IUPACethyl 2-[2-(azidomethyl)-3-fluorophenyl]-3-oxoprop-2-enoate
SMILESCCOC(=O)C(=C=O)c1cccc(F)c1CN=[N+]=[N-]
InChIInChI=1S/C12H10FN3O3/c1-2-19-12(18)10(7-17)8-4-3-5-11(13)9(8)6-15-16-14/h3-5H,2,6H2,1H3
InChIKeyJDKMERFJZPVBPB-UHFFFAOYSA-N
MW263.23 g/mol
LogP2.41
Rot. Bonds5

About ethyl 2-[2-(azidomethyl)-3-fluorophenyl]-3-oxoprop-2-enoate

ethyl 2-[2-(azidomethyl)-3-fluorophenyl]-3-oxoprop-2-enoate (PubChem CID 141236450) has the molecular formula C12H10FN3O3 and a molecular weight of 263.23 g/mol. Its IUPAC name is ethyl 2-[2-(azidomethyl)-3-fluorophenyl]-3-oxoprop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[2-(azidomethyl)-3-fluorophenyl]-3-oxoprop-2-enoate
PubChem CID141236450
Molecular FormulaC12H10FN3O3
Molecular Weight263.23 g/mol
Exact Mass263.07
IUPAC Nameethyl 2-[2-(azidomethyl)-3-fluorophenyl]-3-oxoprop-2-enoate
SMILESCCOC(=O)C(=C=O)c1cccc(F)c1CN=[N+]=[N-]
InChIInChI=1S/C12H10FN3O3/c1-2-19-12(18)10(7-17)8-4-3-5-11(13)9(8)6-15-16-14/h3-5H,2,6H2,1H3
InChIKeyJDKMERFJZPVBPB-UHFFFAOYSA-N
XLogP2.41
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.23
LogP ≤ 52.41
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': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[2-(azidomethyl)-3-fluorophenyl]-3-oxoprop-2-enoate 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 ethyl 2-[2-(azidomethyl)-3-fluorophenyl]-3-oxoprop-2-enoate?
The IUPAC name of ethyl 2-[2-(azidomethyl)-3-fluorophenyl]-3-oxoprop-2-enoate (CID 141236450) is ethyl 2-[2-(azidomethyl)-3-fluorophenyl]-3-oxoprop-2-enoate.
What is the SMILES notation for ethyl 2-[2-(azidomethyl)-3-fluorophenyl]-3-oxoprop-2-enoate?
The canonical SMILES for ethyl 2-[2-(azidomethyl)-3-fluorophenyl]-3-oxoprop-2-enoate is CCOC(=O)C(=C=O)c1cccc(F)c1CN=[N+]=[N-].
What is the InChIKey of ethyl 2-[2-(azidomethyl)-3-fluorophenyl]-3-oxoprop-2-enoate?
The InChIKey is JDKMERFJZPVBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O3/c1-2-19-12(18)10(7-17)8-4-3-5-11(13)9(8)6-15-16-14/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 2-[2-(azidomethyl)-3-fluorophenyl]-3-oxoprop-2-enoate?
ethyl 2-[2-(azidomethyl)-3-fluorophenyl]-3-oxoprop-2-enoate has a molecular weight of 263.23 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(azidomethyl)-3-fluorophenyl]-3-oxoprop-2-enoate is sourced from PubChem (CID 141236450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).