ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate

C12H11BrO5 — CID 55017534

IUPACethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C12H11BrO5/c1-2-16-12(15)11(14)7-5-9-10(6-8(7)13)18-4-3-17-9/h5-6H,2-4H2,1H3
InChIKeyBRMKMFZNOPBDQT-UHFFFAOYSA-N
MW315.12 g/mol
LogP1.97
Rot. Bonds3

About ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate

ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate (PubChem CID 55017534) has the molecular formula C12H11BrO5 and a molecular weight of 315.12 g/mol. Its IUPAC name is ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate
PubChem CID55017534
Molecular FormulaC12H11BrO5
Molecular Weight315.12 g/mol
Exact Mass313.98
IUPAC Nameethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C12H11BrO5/c1-2-16-12(15)11(14)7-5-9-10(6-8(7)13)18-4-3-17-9/h5-6H,2-4H2,1H3
InChIKeyBRMKMFZNOPBDQT-UHFFFAOYSA-N
XLogP1.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.12
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-oxo-2-(7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 117445951
ethyl 2-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxoacetate
CID 117419327
ethyl 2-(2,5-dibromo-4-methylphenyl)-2-oxoacetate
CID 81473961
ethyl 2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-oxoacetate
CID 117499983
ethyl 2-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-oxoacetate
CID 62374908
ethyl 2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate
CID 117453550
[6-(2-ethoxy-2-oxoacetyl)-1,3-benzodioxol-5-yl] 2,2-dimethylpropanoate
CID 131846213
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,3-dimethylbutan-1-one
CID 43162142
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-oxoacetate
CID 117378467
ethyl 9-amino-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-10-carboxylate
CID 138478950
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-bromo-5-methylphenyl)methanone
CID 104850973
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)octan-1-one
CID 43340531

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate (CID 55017534) is ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate is CCOC(=O)C(=O)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate?
The InChIKey is BRMKMFZNOPBDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO5/c1-2-16-12(15)11(14)7-5-9-10(6-8(7)13)18-4-3-17-9/h5-6H,2-4H2,1H3.
What are the key properties of ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate?
ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate has a molecular weight of 315.12 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate is sourced from PubChem (CID 55017534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).