6-bromo-2-ethoxynaphthalene-1,4-dione

C12H9BrO3 — CID 19873062

IUPAC6-bromo-2-ethoxynaphthalene-1,4-dione
SMILESCCOC1=CC(=O)c2cc(Br)ccc2C1=O
InChIInChI=1S/C12H9BrO3/c1-2-16-11-6-10(14)9-5-7(13)3-4-8(9)12(11)15/h3-6H,2H2,1H3
InChIKeyKFQVOKBDSCJNCZ-UHFFFAOYSA-N
MW281.11 g/mol
LogP2.75
Rot. Bonds2

About 6-bromo-2-ethoxynaphthalene-1,4-dione

6-bromo-2-ethoxynaphthalene-1,4-dione (PubChem CID 19873062) has the molecular formula C12H9BrO3 and a molecular weight of 281.11 g/mol. Its IUPAC name is 6-bromo-2-ethoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name6-bromo-2-ethoxynaphthalene-1,4-dione
PubChem CID19873062
Molecular FormulaC12H9BrO3
Molecular Weight281.11 g/mol
Exact Mass279.97
IUPAC Name6-bromo-2-ethoxynaphthalene-1,4-dione
SMILESCCOC1=CC(=O)c2cc(Br)ccc2C1=O
InChIInChI=1S/C12H9BrO3/c1-2-16-11-6-10(14)9-5-7(13)3-4-8(9)12(11)15/h3-6H,2H2,1H3
InChIKeyKFQVOKBDSCJNCZ-UHFFFAOYSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.11
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-ethoxynaphthalene-1,4-dione?
The IUPAC name of 6-bromo-2-ethoxynaphthalene-1,4-dione (CID 19873062) is 6-bromo-2-ethoxynaphthalene-1,4-dione.
What is the SMILES notation for 6-bromo-2-ethoxynaphthalene-1,4-dione?
The canonical SMILES for 6-bromo-2-ethoxynaphthalene-1,4-dione is CCOC1=CC(=O)c2cc(Br)ccc2C1=O.
What is the InChIKey of 6-bromo-2-ethoxynaphthalene-1,4-dione?
The InChIKey is KFQVOKBDSCJNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrO3/c1-2-16-11-6-10(14)9-5-7(13)3-4-8(9)12(11)15/h3-6H,2H2,1H3.
What are the key properties of 6-bromo-2-ethoxynaphthalene-1,4-dione?
6-bromo-2-ethoxynaphthalene-1,4-dione has a molecular weight of 281.11 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-ethoxynaphthalene-1,4-dione is sourced from PubChem (CID 19873062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).