3,5,6-trichlorobenzene-1,2,4-tricarboxylic acid

C9H3Cl3O6 — CID 13084164

IUPAC3,5,6-trichlorobenzene-1,2,4-tricarboxylic acid
SMILESO=C(O)c1c(Cl)c(Cl)c(C(=O)O)c(C(=O)O)c1Cl
InChIInChI=1S/C9H3Cl3O6/c10-4-1(7(13)14)2(8(15)16)5(11)6(12)3(4)9(17)18/h(H,13,14)(H,15,16)(H,17,18)
InChIKeyFQVWCYHMUNJLIA-UHFFFAOYSA-N
MW313.48 g/mol
LogP2.74
Rot. Bonds3

About 3,5,6-trichlorobenzene-1,2,4-tricarboxylic acid

3,5,6-trichlorobenzene-1,2,4-tricarboxylic acid (PubChem CID 13084164) has the molecular formula C9H3Cl3O6 and a molecular weight of 313.48 g/mol. Its IUPAC name is 3,5,6-trichlorobenzene-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name3,5,6-trichlorobenzene-1,2,4-tricarboxylic acid
PubChem CID13084164
Molecular FormulaC9H3Cl3O6
Molecular Weight313.48 g/mol
Exact Mass311.90
IUPAC Name3,5,6-trichlorobenzene-1,2,4-tricarboxylic acid
SMILESO=C(O)c1c(Cl)c(Cl)c(C(=O)O)c(C(=O)O)c1Cl
InChIInChI=1S/C9H3Cl3O6/c10-4-1(7(13)14)2(8(15)16)5(11)6(12)3(4)9(17)18/h(H,13,14)(H,15,16)(H,17,18)
InChIKeyFQVWCYHMUNJLIA-UHFFFAOYSA-N
XLogP2.74
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.48
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Chlorthal
CID 16493
Tetrachlorophthalic acid
CID 12442
2,4,5,6-Tetrachlorobenzene-1,3-dicarboxylic acid
CID 235870
2,3,4,5-Tetrachloro-6-methoxycarbonylbenzoic acid
CID 245034
3,4,6-trichlorophthalic Acid
CID 11119134
3,6-Dichlorobenzene-1,2,4,5-tetracarboxylic acid
CID 787765
2-Acetyl-3,4,5,6-tetrachlorobenzoic acid
CID 4186269
2,3,4,5-Tetrachloro-6-(2,3,4,5,6-pentamethylbenzoyl)benzoic acid
CID 2803443
6-Chlorobenzene-1,2,3,4,5-pentacarboxylic acid
CID 14009415
2,3,4,5-Tetrachloro-6-formylbenzoic acid
CID 15556045
5-Chlorobenzene-1,2,4-tricarboxylic acid
CID 20150713
5,6-Dichlorobenzene-1,2,3,4-tetracarboxylic acid
CID 20246866

Frequently Asked Questions

What is the IUPAC name of 3,5,6-trichlorobenzene-1,2,4-tricarboxylic acid?
The IUPAC name of 3,5,6-trichlorobenzene-1,2,4-tricarboxylic acid (CID 13084164) is 3,5,6-trichlorobenzene-1,2,4-tricarboxylic acid.
What is the SMILES notation for 3,5,6-trichlorobenzene-1,2,4-tricarboxylic acid?
The canonical SMILES for 3,5,6-trichlorobenzene-1,2,4-tricarboxylic acid is O=C(O)c1c(Cl)c(Cl)c(C(=O)O)c(C(=O)O)c1Cl.
What is the InChIKey of 3,5,6-trichlorobenzene-1,2,4-tricarboxylic acid?
The InChIKey is FQVWCYHMUNJLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3Cl3O6/c10-4-1(7(13)14)2(8(15)16)5(11)6(12)3(4)9(17)18/h(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 3,5,6-trichlorobenzene-1,2,4-tricarboxylic acid?
3,5,6-trichlorobenzene-1,2,4-tricarboxylic acid has a molecular weight of 313.48 g/mol, XLogP of 2.74, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trichlorobenzene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 13084164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).