ethyl 2-(2,2-dibromo-1-oxo-3H-inden-5-yl)acetate

C13H12Br2O3 — CID 18790706

IUPACethyl 2-(2,2-dibromo-1-oxo-3H-inden-5-yl)acetate
SMILESCCOC(=O)Cc1ccc2c(c1)CC(Br)(Br)C2=O
InChIInChI=1S/C13H12Br2O3/c1-2-18-11(16)6-8-3-4-10-9(5-8)7-13(14,15)12(10)17/h3-5H,2,6-7H2,1H3
InChIKeyLFBDWMPRTSHYLZ-UHFFFAOYSA-N
MW376.04 g/mol
LogP3.02
Rot. Bonds3

About ethyl 2-(2,2-dibromo-1-oxo-3H-inden-5-yl)acetate

ethyl 2-(2,2-dibromo-1-oxo-3H-inden-5-yl)acetate (PubChem CID 18790706) has the molecular formula C13H12Br2O3 and a molecular weight of 376.04 g/mol. Its IUPAC name is ethyl 2-(2,2-dibromo-1-oxo-3H-inden-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2,2-dibromo-1-oxo-3H-inden-5-yl)acetate
PubChem CID18790706
Molecular FormulaC13H12Br2O3
Molecular Weight376.04 g/mol
Exact Mass373.92
IUPAC Nameethyl 2-(2,2-dibromo-1-oxo-3H-inden-5-yl)acetate
SMILESCCOC(=O)Cc1ccc2c(c1)CC(Br)(Br)C2=O
InChIInChI=1S/C13H12Br2O3/c1-2-18-11(16)6-8-3-4-10-9(5-8)7-13(14,15)12(10)17/h3-5H,2,6-7H2,1H3
InChIKeyLFBDWMPRTSHYLZ-UHFFFAOYSA-N
XLogP3.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.04
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-bromo-1-oxo-2,3-dihydroinden-5-yl)acetate
CID 18790671
ethyl 2-(7-bromo-9,10-dihydrophenanthren-2-yl)acetate
CID 71265392
ethyl 2-(3-bromo-4-ethylphenyl)acetate
CID 82643388
ethyl 2-(3-methyl-4-sulfanylphenyl)acetate
CID 123806399
ethyl 2-(3,4-dihydro-2H-thiochromen-6-yl)acetate
CID 116932100
ethyl 2-(3,3-dimethyl-2-methylsulfanyl-4H-quinolin-6-yl)acetate
CID 102006268
ethyl 2-(3,4-dihydro-2H-chromen-7-yl)acetate
CID 105475566
ethyl 2-(7-amino-5,6,7,8-tetrahydronaphthalen-2-yl)acetate
CID 139635533
ethyl 2-(3-iodo-4-methylphenyl)acetate
CID 134638159
ethyl 2-bromo-5-(2-ethoxy-2-oxoethyl)benzoate
CID 102237207
ethyl 2-(7-amino-5,6,7,8-tetrahydronaphthalen-2-yl)acetate;hydrochloride
CID 139635532
ethyl 2-(5,6-dihydrobenzo[b][1]benzoxepin-3-yl)acetate
CID 13134780

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2-dibromo-1-oxo-3H-inden-5-yl)acetate?
The IUPAC name of ethyl 2-(2,2-dibromo-1-oxo-3H-inden-5-yl)acetate (CID 18790706) is ethyl 2-(2,2-dibromo-1-oxo-3H-inden-5-yl)acetate.
What is the SMILES notation for ethyl 2-(2,2-dibromo-1-oxo-3H-inden-5-yl)acetate?
The canonical SMILES for ethyl 2-(2,2-dibromo-1-oxo-3H-inden-5-yl)acetate is CCOC(=O)Cc1ccc2c(c1)CC(Br)(Br)C2=O.
What is the InChIKey of ethyl 2-(2,2-dibromo-1-oxo-3H-inden-5-yl)acetate?
The InChIKey is LFBDWMPRTSHYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2O3/c1-2-18-11(16)6-8-3-4-10-9(5-8)7-13(14,15)12(10)17/h3-5H,2,6-7H2,1H3.
What are the key properties of ethyl 2-(2,2-dibromo-1-oxo-3H-inden-5-yl)acetate?
ethyl 2-(2,2-dibromo-1-oxo-3H-inden-5-yl)acetate has a molecular weight of 376.04 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-dibromo-1-oxo-3H-inden-5-yl)acetate is sourced from PubChem (CID 18790706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).