ethyl 2-azido-3-(2-bromo-5-methoxyphenyl)prop-2-enoate

C12H12BrN3O3 — CID 141488790

IUPACethyl 2-azido-3-(2-bromo-5-methoxyphenyl)prop-2-enoate
SMILESCCOC(=O)C(=Cc1cc(OC)ccc1Br)N=[N+]=[N-]
InChIInChI=1S/C12H12BrN3O3/c1-3-19-12(17)11(15-16-14)7-8-6-9(18-2)4-5-10(8)13/h4-7H,3H2,1-2H3
InChIKeyWIZBLYQMMOBCOH-UHFFFAOYSA-N
MW326.15 g/mol
LogP3.67
Rot. Bonds5

About ethyl 2-azido-3-(2-bromo-5-methoxyphenyl)prop-2-enoate

ethyl 2-azido-3-(2-bromo-5-methoxyphenyl)prop-2-enoate (PubChem CID 141488790) has the molecular formula C12H12BrN3O3 and a molecular weight of 326.15 g/mol. Its IUPAC name is ethyl 2-azido-3-(2-bromo-5-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-azido-3-(2-bromo-5-methoxyphenyl)prop-2-enoate
PubChem CID141488790
Molecular FormulaC12H12BrN3O3
Molecular Weight326.15 g/mol
Exact Mass325.01
IUPAC Nameethyl 2-azido-3-(2-bromo-5-methoxyphenyl)prop-2-enoate
SMILESCCOC(=O)C(=Cc1cc(OC)ccc1Br)N=[N+]=[N-]
InChIInChI=1S/C12H12BrN3O3/c1-3-19-12(17)11(15-16-14)7-8-6-9(18-2)4-5-10(8)13/h4-7H,3H2,1-2H3
InChIKeyWIZBLYQMMOBCOH-UHFFFAOYSA-N
XLogP3.67
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 53.67
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'}

Analyze ethyl 2-azido-3-(2-bromo-5-methoxyphenyl)prop-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

Related Compounds

ethyl (Z)-2-azido-3-(4-methoxyphenyl)prop-2-enoate
CID 15445354
diethyl 2-[(2-bromo-5-methoxyphenyl)methylidene]propanedioate
CID 59837570
ethyl (Z)-2-azido-3-(4-bromofuran-2-yl)prop-2-enoate
CID 178180592
ethyl (Z)-3-(2-acetylphenyl)-2-azidoprop-2-enoate
CID 134868996
ethyl 2-azido-3-(4-methylphenyl)prop-2-enoate
CID 72739560
ethyl (Z)-2-azido-3-(3-chloro-4-methoxyphenyl)prop-2-enoate
CID 130420505
ethyl (E)-3-(2-bromo-5-methoxyphenyl)prop-2-enoate
CID 86584745
ethyl (Z)-2-azido-3-(3-fluoro-4-methylphenyl)prop-2-enoate
CID 86601266
ethyl (E)-3-(2,5-dimethoxyphenyl)-2-methylprop-2-enoate
CID 10955965
ethyl (Z)-2-azido-3-(5-formylthiophen-2-yl)prop-2-enoate
CID 13012858
ethyl 2-azido-3-(5-fluorofuran-2-yl)prop-2-enoate
CID 59648601
ethyl (Z)-2-azido-3-(1-benzofuran-2-yl)prop-2-enoate
CID 11780154

Frequently Asked Questions

What is the IUPAC name of ethyl 2-azido-3-(2-bromo-5-methoxyphenyl)prop-2-enoate?
The IUPAC name of ethyl 2-azido-3-(2-bromo-5-methoxyphenyl)prop-2-enoate (CID 141488790) is ethyl 2-azido-3-(2-bromo-5-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl 2-azido-3-(2-bromo-5-methoxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl 2-azido-3-(2-bromo-5-methoxyphenyl)prop-2-enoate is CCOC(=O)C(=Cc1cc(OC)ccc1Br)N=[N+]=[N-].
What is the InChIKey of ethyl 2-azido-3-(2-bromo-5-methoxyphenyl)prop-2-enoate?
The InChIKey is WIZBLYQMMOBCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O3/c1-3-19-12(17)11(15-16-14)7-8-6-9(18-2)4-5-10(8)13/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2-azido-3-(2-bromo-5-methoxyphenyl)prop-2-enoate?
ethyl 2-azido-3-(2-bromo-5-methoxyphenyl)prop-2-enoate has a molecular weight of 326.15 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-azido-3-(2-bromo-5-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 141488790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).