2,6-dibromonaphthalene-1,4,5,8-tetracarboxylic acid

C14H6Br2O8 — CID 68735536

IUPAC2,6-dibromonaphthalene-1,4,5,8-tetracarboxylic acid
SMILESO=C(O)c1cc(Br)c(C(=O)O)c2c(C(=O)O)cc(Br)c(C(=O)O)c12
InChIInChI=1S/C14H6Br2O8/c15-5-1-3(11(17)18)7-8(9(5)13(21)22)4(12(19)20)2-6(16)10(7)14(23)24/h1-2H,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyDZAWUQRUHPUQFU-UHFFFAOYSA-N
MW462.00 g/mol
LogP3.16
Rot. Bonds4

About 2,6-dibromonaphthalene-1,4,5,8-tetracarboxylic acid

2,6-dibromonaphthalene-1,4,5,8-tetracarboxylic acid (PubChem CID 68735536) has the molecular formula C14H6Br2O8 and a molecular weight of 462.00 g/mol. Its IUPAC name is 2,6-dibromonaphthalene-1,4,5,8-tetracarboxylic acid.

Molecular Properties

Compound Name2,6-dibromonaphthalene-1,4,5,8-tetracarboxylic acid
PubChem CID68735536
Molecular FormulaC14H6Br2O8
Molecular Weight462.00 g/mol
Exact Mass459.84
IUPAC Name2,6-dibromonaphthalene-1,4,5,8-tetracarboxylic acid
SMILESO=C(O)c1cc(Br)c(C(=O)O)c2c(C(=O)O)cc(Br)c(C(=O)O)c12
InChIInChI=1S/C14H6Br2O8/c15-5-1-3(11(17)18)7-8(9(5)13(21)22)4(12(19)20)2-6(16)10(7)14(23)24/h1-2H,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyDZAWUQRUHPUQFU-UHFFFAOYSA-N
XLogP3.16
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.00
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-dibromonaphthalene-1,4,5,8-tetracarboxylic acid?
The IUPAC name of 2,6-dibromonaphthalene-1,4,5,8-tetracarboxylic acid (CID 68735536) is 2,6-dibromonaphthalene-1,4,5,8-tetracarboxylic acid.
What is the SMILES notation for 2,6-dibromonaphthalene-1,4,5,8-tetracarboxylic acid?
The canonical SMILES for 2,6-dibromonaphthalene-1,4,5,8-tetracarboxylic acid is O=C(O)c1cc(Br)c(C(=O)O)c2c(C(=O)O)cc(Br)c(C(=O)O)c12.
What is the InChIKey of 2,6-dibromonaphthalene-1,4,5,8-tetracarboxylic acid?
The InChIKey is DZAWUQRUHPUQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Br2O8/c15-5-1-3(11(17)18)7-8(9(5)13(21)22)4(12(19)20)2-6(16)10(7)14(23)24/h1-2H,(H,17,18)(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 2,6-dibromonaphthalene-1,4,5,8-tetracarboxylic acid?
2,6-dibromonaphthalene-1,4,5,8-tetracarboxylic acid has a molecular weight of 462.00 g/mol, XLogP of 3.16, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromonaphthalene-1,4,5,8-tetracarboxylic acid is sourced from PubChem (CID 68735536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).