tert-butyl 6-bromo-3-oxo-1,2-dihydroindene-2-carboxylate

C14H15BrO3 — CID 46184736

IUPACtert-butyl 6-bromo-3-oxo-1,2-dihydroindene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1Cc2cc(Br)ccc2C1=O
InChIInChI=1S/C14H15BrO3/c1-14(2,3)18-13(17)11-7-8-6-9(15)4-5-10(8)12(11)16/h4-6,11H,7H2,1-3H3
InChIKeyZUJFLDJRRLMHFQ-UHFFFAOYSA-N
MW311.18 g/mol
LogP3.15
Rot. Bonds1

About tert-butyl 6-bromo-3-oxo-1,2-dihydroindene-2-carboxylate

tert-butyl 6-bromo-3-oxo-1,2-dihydroindene-2-carboxylate (PubChem CID 46184736) has the molecular formula C14H15BrO3 and a molecular weight of 311.18 g/mol. Its IUPAC name is tert-butyl 6-bromo-3-oxo-1,2-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-3-oxo-1,2-dihydroindene-2-carboxylate
PubChem CID46184736
Molecular FormulaC14H15BrO3
Molecular Weight311.18 g/mol
Exact Mass310.02
IUPAC Nametert-butyl 6-bromo-3-oxo-1,2-dihydroindene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1Cc2cc(Br)ccc2C1=O
InChIInChI=1S/C14H15BrO3/c1-14(2,3)18-13(17)11-7-8-6-9(15)4-5-10(8)12(11)16/h4-6,11H,7H2,1-3H3
InChIKeyZUJFLDJRRLMHFQ-UHFFFAOYSA-N
XLogP3.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.15
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 tert-butyl 6-bromo-3-oxo-1,2-dihydroindene-2-carboxylate?
The IUPAC name of tert-butyl 6-bromo-3-oxo-1,2-dihydroindene-2-carboxylate (CID 46184736) is tert-butyl 6-bromo-3-oxo-1,2-dihydroindene-2-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-3-oxo-1,2-dihydroindene-2-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-3-oxo-1,2-dihydroindene-2-carboxylate is CC(C)(C)OC(=O)C1Cc2cc(Br)ccc2C1=O.
What is the InChIKey of tert-butyl 6-bromo-3-oxo-1,2-dihydroindene-2-carboxylate?
The InChIKey is ZUJFLDJRRLMHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO3/c1-14(2,3)18-13(17)11-7-8-6-9(15)4-5-10(8)12(11)16/h4-6,11H,7H2,1-3H3.
What are the key properties of tert-butyl 6-bromo-3-oxo-1,2-dihydroindene-2-carboxylate?
tert-butyl 6-bromo-3-oxo-1,2-dihydroindene-2-carboxylate has a molecular weight of 311.18 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-3-oxo-1,2-dihydroindene-2-carboxylate is sourced from PubChem (CID 46184736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).