ethyl 4-bromo-3-oxo-1,2-dihydroindene-2-carboxylate

C12H11BrO3 — CID 130115412

IUPACethyl 4-bromo-3-oxo-1,2-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1Cc2cccc(Br)c2C1=O
InChIInChI=1S/C12H11BrO3/c1-2-16-12(15)8-6-7-4-3-5-9(13)10(7)11(8)14/h3-5,8H,2,6H2,1H3
InChIKeyAZZAWEGBMPMWLJ-UHFFFAOYSA-N
MW283.12 g/mol
LogP2.37
Rot. Bonds2

About ethyl 4-bromo-3-oxo-1,2-dihydroindene-2-carboxylate

ethyl 4-bromo-3-oxo-1,2-dihydroindene-2-carboxylate (PubChem CID 130115412) has the molecular formula C12H11BrO3 and a molecular weight of 283.12 g/mol. Its IUPAC name is ethyl 4-bromo-3-oxo-1,2-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-3-oxo-1,2-dihydroindene-2-carboxylate
PubChem CID130115412
Molecular FormulaC12H11BrO3
Molecular Weight283.12 g/mol
Exact Mass281.99
IUPAC Nameethyl 4-bromo-3-oxo-1,2-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1Cc2cccc(Br)c2C1=O
InChIInChI=1S/C12H11BrO3/c1-2-16-12(15)8-6-7-4-3-5-9(13)10(7)11(8)14/h3-5,8H,2,6H2,1H3
InChIKeyAZZAWEGBMPMWLJ-UHFFFAOYSA-N
XLogP2.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-3-oxo-1,2-dihydroindene-2-carboxylate?
The IUPAC name of ethyl 4-bromo-3-oxo-1,2-dihydroindene-2-carboxylate (CID 130115412) is ethyl 4-bromo-3-oxo-1,2-dihydroindene-2-carboxylate.
What is the SMILES notation for ethyl 4-bromo-3-oxo-1,2-dihydroindene-2-carboxylate?
The canonical SMILES for ethyl 4-bromo-3-oxo-1,2-dihydroindene-2-carboxylate is CCOC(=O)C1Cc2cccc(Br)c2C1=O.
What is the InChIKey of ethyl 4-bromo-3-oxo-1,2-dihydroindene-2-carboxylate?
The InChIKey is AZZAWEGBMPMWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO3/c1-2-16-12(15)8-6-7-4-3-5-9(13)10(7)11(8)14/h3-5,8H,2,6H2,1H3.
What are the key properties of ethyl 4-bromo-3-oxo-1,2-dihydroindene-2-carboxylate?
ethyl 4-bromo-3-oxo-1,2-dihydroindene-2-carboxylate has a molecular weight of 283.12 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-3-oxo-1,2-dihydroindene-2-carboxylate is sourced from PubChem (CID 130115412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).