ethyl 3-(3-bromo-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate

C13H13BrO3 — CID 139765880

IUPACethyl 3-(3-bromo-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)C1Cc2cc(Br)ccc21
InChIInChI=1S/C13H13BrO3/c1-2-17-13(16)7-12(15)11-6-8-5-9(14)3-4-10(8)11/h3-5,11H,2,6-7H2,1H3
InChIKeyAGDYVAYGFIIUHQ-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.61
Rot. Bonds4

About ethyl 3-(3-bromo-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate

ethyl 3-(3-bromo-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate (PubChem CID 139765880) has the molecular formula C13H13BrO3 and a molecular weight of 297.15 g/mol. Its IUPAC name is ethyl 3-(3-bromo-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(3-bromo-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate
PubChem CID139765880
Molecular FormulaC13H13BrO3
Molecular Weight297.15 g/mol
Exact Mass296.00
IUPAC Nameethyl 3-(3-bromo-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)C1Cc2cc(Br)ccc21
InChIInChI=1S/C13H13BrO3/c1-2-17-13(16)7-12(15)11-6-8-5-9(14)3-4-10(8)11/h3-5,11H,2,6-7H2,1H3
InChIKeyAGDYVAYGFIIUHQ-UHFFFAOYSA-N
XLogP2.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 3-(3-bromo-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate with MolForge

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Related Compounds

ethyl (1R)-6-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 86335904
ethyl 2-(7-bromo-9,10-dihydrophenanthren-2-yl)acetate
CID 71265392
ethyl 2-(2-amino-6-bromo-3,4-dihydro-1H-naphthalen-2-yl)acetate
CID 79849161
ethyl 3-[(5-bromo-2-methylphenyl)methylamino]-3-oxopropanoate
CID 115138564
3-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid
CID 105431846
ethyl 4-(3-bromophenyl)-3-iminobutanoate
CID 91157690
ethyl 2-(2-amino-5-bromophenyl)acetate
CID 170997063
ethyl 2-(5-bromo-2-methylanilino)acetate
CID 43806067
5-bromo-N-methyl-2,3-dihydro-1H-indene-1-carboxamide
CID 166828796
ethyl 2-(2,5-dibromoanilino)acetate
CID 61467112
ethyl 3-(4-bromo-2-ethylsulfanylphenyl)-3-oxopropanoate
CID 168890072
ethyl 2-[3-(4-bromophenyl)cyclobutyl]acetate
CID 135741391

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-bromo-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(3-bromo-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate (CID 139765880) is ethyl 3-(3-bromo-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(3-bromo-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(3-bromo-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate is CCOC(=O)CC(=O)C1Cc2cc(Br)ccc21.
What is the InChIKey of ethyl 3-(3-bromo-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate?
The InChIKey is AGDYVAYGFIIUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO3/c1-2-17-13(16)7-12(15)11-6-8-5-9(14)3-4-10(8)11/h3-5,11H,2,6-7H2,1H3.
What are the key properties of ethyl 3-(3-bromo-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate?
ethyl 3-(3-bromo-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate has a molecular weight of 297.15 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-bromo-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate is sourced from PubChem (CID 139765880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).