tert-butyl 7-bromo-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate

C15H17BrO3 — CID 166438090

IUPACtert-butyl 7-bromo-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCc2ccc(Br)cc2C1=O
InChIInChI=1S/C15H17BrO3/c1-15(2,3)19-14(18)11-7-5-9-4-6-10(16)8-12(9)13(11)17/h4,6,8,11H,5,7H2,1-3H3
InChIKeyJXUYSAKWDMOZBQ-UHFFFAOYSA-N
MW325.20 g/mol
LogP3.54
Rot. Bonds1

About tert-butyl 7-bromo-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate

tert-butyl 7-bromo-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate (PubChem CID 166438090) has the molecular formula C15H17BrO3 and a molecular weight of 325.20 g/mol. Its IUPAC name is tert-butyl 7-bromo-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-bromo-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
PubChem CID166438090
Molecular FormulaC15H17BrO3
Molecular Weight325.20 g/mol
Exact Mass324.04
IUPAC Nametert-butyl 7-bromo-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCc2ccc(Br)cc2C1=O
InChIInChI=1S/C15H17BrO3/c1-15(2,3)19-14(18)11-7-5-9-4-6-10(16)8-12(9)13(11)17/h4,6,8,11H,5,7H2,1-3H3
InChIKeyJXUYSAKWDMOZBQ-UHFFFAOYSA-N
XLogP3.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.20
LogP ≤ 53.54
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 7-bromo-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate?
The IUPAC name of tert-butyl 7-bromo-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate (CID 166438090) is tert-butyl 7-bromo-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate.
What is the SMILES notation for tert-butyl 7-bromo-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate?
The canonical SMILES for tert-butyl 7-bromo-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate is CC(C)(C)OC(=O)C1CCc2ccc(Br)cc2C1=O.
What is the InChIKey of tert-butyl 7-bromo-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate?
The InChIKey is JXUYSAKWDMOZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO3/c1-15(2,3)19-14(18)11-7-5-9-4-6-10(16)8-12(9)13(11)17/h4,6,8,11H,5,7H2,1-3H3.
What are the key properties of tert-butyl 7-bromo-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate?
tert-butyl 7-bromo-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate has a molecular weight of 325.20 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-bromo-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate is sourced from PubChem (CID 166438090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).