2,6-dibromoanthracene-9,10-dicarboxylic acid

C16H8Br2O4 — CID 141473473

IUPAC2,6-dibromoanthracene-9,10-dicarboxylic acid
SMILESO=C(O)c1c2ccc(Br)cc2c(C(=O)O)c2ccc(Br)cc12
InChIInChI=1S/C16H8Br2O4/c17-7-1-3-9-11(5-7)14(16(21)22)10-4-2-8(18)6-12(10)13(9)15(19)20/h1-6H,(H,19,20)(H,21,22)
InChIKeyAQCGMDIYJXMVGP-UHFFFAOYSA-N
MW424.04 g/mol
LogP4.91
Rot. Bonds2

About 2,6-dibromoanthracene-9,10-dicarboxylic acid

2,6-dibromoanthracene-9,10-dicarboxylic acid (PubChem CID 141473473) has the molecular formula C16H8Br2O4 and a molecular weight of 424.04 g/mol. Its IUPAC name is 2,6-dibromoanthracene-9,10-dicarboxylic acid.

Molecular Properties

Compound Name2,6-dibromoanthracene-9,10-dicarboxylic acid
PubChem CID141473473
Molecular FormulaC16H8Br2O4
Molecular Weight424.04 g/mol
Exact Mass421.88
IUPAC Name2,6-dibromoanthracene-9,10-dicarboxylic acid
SMILESO=C(O)c1c2ccc(Br)cc2c(C(=O)O)c2ccc(Br)cc12
InChIInChI=1S/C16H8Br2O4/c17-7-1-3-9-11(5-7)14(16(21)22)10-4-2-8(18)6-12(10)13(9)15(19)20/h1-6H,(H,19,20)(H,21,22)
InChIKeyAQCGMDIYJXMVGP-UHFFFAOYSA-N
XLogP4.91
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.04
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dibromoanthracene-9,10-dicarboxylic acid?
The IUPAC name of 2,6-dibromoanthracene-9,10-dicarboxylic acid (CID 141473473) is 2,6-dibromoanthracene-9,10-dicarboxylic acid.
What is the SMILES notation for 2,6-dibromoanthracene-9,10-dicarboxylic acid?
The canonical SMILES for 2,6-dibromoanthracene-9,10-dicarboxylic acid is O=C(O)c1c2ccc(Br)cc2c(C(=O)O)c2ccc(Br)cc12.
What is the InChIKey of 2,6-dibromoanthracene-9,10-dicarboxylic acid?
The InChIKey is AQCGMDIYJXMVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Br2O4/c17-7-1-3-9-11(5-7)14(16(21)22)10-4-2-8(18)6-12(10)13(9)15(19)20/h1-6H,(H,19,20)(H,21,22).
What are the key properties of 2,6-dibromoanthracene-9,10-dicarboxylic acid?
2,6-dibromoanthracene-9,10-dicarboxylic acid has a molecular weight of 424.04 g/mol, XLogP of 4.91, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromoanthracene-9,10-dicarboxylic acid is sourced from PubChem (CID 141473473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).