6-bromo-2,3-dihydroxyanthracene-9,10-dione

C14H7BrO4 — CID 71452026

IUPAC6-bromo-2,3-dihydroxyanthracene-9,10-dione
SMILESO=C1c2ccc(Br)cc2C(=O)c2cc(O)c(O)cc21
InChIInChI=1S/C14H7BrO4/c15-6-1-2-7-8(3-6)14(19)10-5-12(17)11(16)4-9(10)13(7)18/h1-5,16-17H
InChIKeyKYLYKQAFRDSXIV-UHFFFAOYSA-N
MW319.11 g/mol
LogP2.64
Rot. Bonds

About 6-bromo-2,3-dihydroxyanthracene-9,10-dione

6-bromo-2,3-dihydroxyanthracene-9,10-dione (PubChem CID 71452026) has the molecular formula C14H7BrO4 and a molecular weight of 319.11 g/mol. Its IUPAC name is 6-bromo-2,3-dihydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name6-bromo-2,3-dihydroxyanthracene-9,10-dione
PubChem CID71452026
Molecular FormulaC14H7BrO4
Molecular Weight319.11 g/mol
Exact Mass317.95
IUPAC Name6-bromo-2,3-dihydroxyanthracene-9,10-dione
SMILESO=C1c2ccc(Br)cc2C(=O)c2cc(O)c(O)cc21
InChIInChI=1S/C14H7BrO4/c15-6-1-2-7-8(3-6)14(19)10-5-12(17)11(16)4-9(10)13(7)18/h1-5,16-17H
InChIKeyKYLYKQAFRDSXIV-UHFFFAOYSA-N
XLogP2.64
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.11
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,3-dihydroxyanthracene-9,10-dione?
The IUPAC name of 6-bromo-2,3-dihydroxyanthracene-9,10-dione (CID 71452026) is 6-bromo-2,3-dihydroxyanthracene-9,10-dione.
What is the SMILES notation for 6-bromo-2,3-dihydroxyanthracene-9,10-dione?
The canonical SMILES for 6-bromo-2,3-dihydroxyanthracene-9,10-dione is O=C1c2ccc(Br)cc2C(=O)c2cc(O)c(O)cc21.
What is the InChIKey of 6-bromo-2,3-dihydroxyanthracene-9,10-dione?
The InChIKey is KYLYKQAFRDSXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrO4/c15-6-1-2-7-8(3-6)14(19)10-5-12(17)11(16)4-9(10)13(7)18/h1-5,16-17H.
What are the key properties of 6-bromo-2,3-dihydroxyanthracene-9,10-dione?
6-bromo-2,3-dihydroxyanthracene-9,10-dione has a molecular weight of 319.11 g/mol, XLogP of 2.64, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,3-dihydroxyanthracene-9,10-dione is sourced from PubChem (CID 71452026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).