4,5,6-tribromo-2-(tribromomethyl)benzene-1,3-dicarboxylic acid

C9H2Br6O4 — CID 174850078

IUPAC4,5,6-tribromo-2-(tribromomethyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1c(Br)c(Br)c(Br)c(C(=O)O)c1C(Br)(Br)Br
InChIInChI=1S/C9H2Br6O4/c10-4-1(7(16)17)3(9(13,14)15)2(8(18)19)5(11)6(4)12/h(H,16,17)(H,18,19)
InChIKeyUCINCDNDGCMYQT-UHFFFAOYSA-N
MW653.53 g/mol
LogP5.67
Rot. Bonds2

About 4,5,6-tribromo-2-(tribromomethyl)benzene-1,3-dicarboxylic acid

4,5,6-tribromo-2-(tribromomethyl)benzene-1,3-dicarboxylic acid (PubChem CID 174850078) has the molecular formula C9H2Br6O4 and a molecular weight of 653.53 g/mol. Its IUPAC name is 4,5,6-tribromo-2-(tribromomethyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4,5,6-tribromo-2-(tribromomethyl)benzene-1,3-dicarboxylic acid
PubChem CID174850078
Molecular FormulaC9H2Br6O4
Molecular Weight653.53 g/mol
Exact Mass647.51
IUPAC Name4,5,6-tribromo-2-(tribromomethyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1c(Br)c(Br)c(Br)c(C(=O)O)c1C(Br)(Br)Br
InChIInChI=1S/C9H2Br6O4/c10-4-1(7(16)17)3(9(13,14)15)2(8(18)19)5(11)6(4)12/h(H,16,17)(H,18,19)
InChIKeyUCINCDNDGCMYQT-UHFFFAOYSA-N
XLogP5.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.53
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5,6-tribromo-2-(tribromomethyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 4,5,6-tribromo-2-(tribromomethyl)benzene-1,3-dicarboxylic acid (CID 174850078) is 4,5,6-tribromo-2-(tribromomethyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4,5,6-tribromo-2-(tribromomethyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4,5,6-tribromo-2-(tribromomethyl)benzene-1,3-dicarboxylic acid is O=C(O)c1c(Br)c(Br)c(Br)c(C(=O)O)c1C(Br)(Br)Br.
What is the InChIKey of 4,5,6-tribromo-2-(tribromomethyl)benzene-1,3-dicarboxylic acid?
The InChIKey is UCINCDNDGCMYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2Br6O4/c10-4-1(7(16)17)3(9(13,14)15)2(8(18)19)5(11)6(4)12/h(H,16,17)(H,18,19).
What are the key properties of 4,5,6-tribromo-2-(tribromomethyl)benzene-1,3-dicarboxylic acid?
4,5,6-tribromo-2-(tribromomethyl)benzene-1,3-dicarboxylic acid has a molecular weight of 653.53 g/mol, XLogP of 5.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-tribromo-2-(tribromomethyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174850078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).