ethyl 6-bromo-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate

C13H13BrO3 — CID 54287644

IUPACethyl 6-bromo-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate
SMILESCCOC(=O)C1C(=O)CCc2cc(Br)ccc21
InChIInChI=1S/C13H13BrO3/c1-2-17-13(16)12-10-5-4-9(14)7-8(10)3-6-11(12)15/h4-5,7,12H,2-3,6H2,1H3
InChIKeyRVGXBSQFQZBINE-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.61
Rot. Bonds2

About ethyl 6-bromo-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate

ethyl 6-bromo-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate (PubChem CID 54287644) has the molecular formula C13H13BrO3 and a molecular weight of 297.15 g/mol. Its IUPAC name is ethyl 6-bromo-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate
PubChem CID54287644
Molecular FormulaC13H13BrO3
Molecular Weight297.15 g/mol
Exact Mass296.00
IUPAC Nameethyl 6-bromo-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate
SMILESCCOC(=O)C1C(=O)CCc2cc(Br)ccc21
InChIInChI=1S/C13H13BrO3/c1-2-17-13(16)12-10-5-4-9(14)7-8(10)3-6-11(12)15/h4-5,7,12H,2-3,6H2,1H3
InChIKeyRVGXBSQFQZBINE-UHFFFAOYSA-N
XLogP2.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.61
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 6-bromo-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate?
The IUPAC name of ethyl 6-bromo-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate (CID 54287644) is ethyl 6-bromo-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate.
What is the SMILES notation for ethyl 6-bromo-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate?
The canonical SMILES for ethyl 6-bromo-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate is CCOC(=O)C1C(=O)CCc2cc(Br)ccc21.
What is the InChIKey of ethyl 6-bromo-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate?
The InChIKey is RVGXBSQFQZBINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO3/c1-2-17-13(16)12-10-5-4-9(14)7-8(10)3-6-11(12)15/h4-5,7,12H,2-3,6H2,1H3.
What are the key properties of ethyl 6-bromo-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate?
ethyl 6-bromo-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate has a molecular weight of 297.15 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate is sourced from PubChem (CID 54287644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).