2,3,4,5-tetrabromo-6-formylbenzoic acid

C8H2Br4O3 — CID 54303767

IUPAC2,3,4,5-tetrabromo-6-formylbenzoic acid
SMILESO=Cc1c(Br)c(Br)c(Br)c(Br)c1C(=O)O
InChIInChI=1S/C8H2Br4O3/c9-4-2(1-13)3(8(14)15)5(10)7(12)6(4)11/h1H,(H,14,15)
InChIKeyOMOLZCKDRFSFHG-UHFFFAOYSA-N
MW465.72 g/mol
LogP4.25
Rot. Bonds2

About 2,3,4,5-tetrabromo-6-formylbenzoic acid

2,3,4,5-tetrabromo-6-formylbenzoic acid (PubChem CID 54303767) has the molecular formula C8H2Br4O3 and a molecular weight of 465.72 g/mol. Its IUPAC name is 2,3,4,5-tetrabromo-6-formylbenzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrabromo-6-formylbenzoic acid
PubChem CID54303767
Molecular FormulaC8H2Br4O3
Molecular Weight465.72 g/mol
Exact Mass461.67
IUPAC Name2,3,4,5-tetrabromo-6-formylbenzoic acid
SMILESO=Cc1c(Br)c(Br)c(Br)c(Br)c1C(=O)O
InChIInChI=1S/C8H2Br4O3/c9-4-2(1-13)3(8(14)15)5(10)7(12)6(4)11/h1H,(H,14,15)
InChIKeyOMOLZCKDRFSFHG-UHFFFAOYSA-N
XLogP4.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.72
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

sodium 3,4,5,6-tetrabromophthalic acid
CID 54607028
2,3,4,5-tetrafluoro-6-formylbenzoic acid
CID 89331543
2,3,4,5-tetrabromo-6-fluorobenzoic acid
CID 11026846
5-bromo-4-formyl-2-methylpyridine-3-carboxylic acid
CID 134259081
4,5,6-tribromo-2-(tribromomethyl)benzene-1,3-dicarboxylic acid
CID 174850078
3-formyl-2,4,6-trihydroxy-5-methylbenzoic acid
CID 175200191
3-formyl-2,4-dihydroxy-5,6-dimethylbenzoic acid
CID 86112736
2,3,4,5-tetrabromo-6-[2-oxo-3-(2,3,4,5-tetrabromo-6-carboxyphenyl)propyl]benzoic acid
CID 139658565
2,5-dibromo-3,6-dimethylterephthalaldehyde
CID 10936093
4-formyl-2,5-di(propan-2-yl)furan-3-carboxylic acid
CID 165457506
2,3,4-triformyl-6-methylbenzoic acid
CID 87124233
2,3-dibromo-4,5-difluoro-6-methoxybenzoic acid
CID 174808124

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrabromo-6-formylbenzoic acid?
The IUPAC name of 2,3,4,5-tetrabromo-6-formylbenzoic acid (CID 54303767) is 2,3,4,5-tetrabromo-6-formylbenzoic acid.
What is the SMILES notation for 2,3,4,5-tetrabromo-6-formylbenzoic acid?
The canonical SMILES for 2,3,4,5-tetrabromo-6-formylbenzoic acid is O=Cc1c(Br)c(Br)c(Br)c(Br)c1C(=O)O.
What is the InChIKey of 2,3,4,5-tetrabromo-6-formylbenzoic acid?
The InChIKey is OMOLZCKDRFSFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2Br4O3/c9-4-2(1-13)3(8(14)15)5(10)7(12)6(4)11/h1H,(H,14,15).
What are the key properties of 2,3,4,5-tetrabromo-6-formylbenzoic acid?
2,3,4,5-tetrabromo-6-formylbenzoic acid has a molecular weight of 465.72 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrabromo-6-formylbenzoic acid is sourced from PubChem (CID 54303767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).