3,6-dichlorobenzene-1,2,4,5-tetracarboxylic acid

C10H4Cl2O8 — CID 787765

IUPAC3,6-dichlorobenzene-1,2,4,5-tetracarboxylic acid
SMILESO=C(O)c1c(Cl)c(C(=O)O)c(C(=O)O)c(Cl)c1C(=O)O
InChIInChI=1S/C10H4Cl2O8/c11-5-1(7(13)14)2(8(15)16)6(12)4(10(19)20)3(5)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyHOWNTAOWUDAPEQ-UHFFFAOYSA-N
MW323.04 g/mol
LogP1.79
Rot. Bonds4

About 3,6-dichlorobenzene-1,2,4,5-tetracarboxylic acid

3,6-dichlorobenzene-1,2,4,5-tetracarboxylic acid (PubChem CID 787765) has the molecular formula C10H4Cl2O8 and a molecular weight of 323.04 g/mol. Its IUPAC name is 3,6-dichlorobenzene-1,2,4,5-tetracarboxylic acid.

Molecular Properties

Compound Name3,6-dichlorobenzene-1,2,4,5-tetracarboxylic acid
PubChem CID787765
Molecular FormulaC10H4Cl2O8
Molecular Weight323.04 g/mol
Exact Mass321.93
IUPAC Name3,6-dichlorobenzene-1,2,4,5-tetracarboxylic acid
SMILESO=C(O)c1c(Cl)c(C(=O)O)c(C(=O)O)c(Cl)c1C(=O)O
InChIInChI=1S/C10H4Cl2O8/c11-5-1(7(13)14)2(8(15)16)6(12)4(10(19)20)3(5)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyHOWNTAOWUDAPEQ-UHFFFAOYSA-N
XLogP1.79
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.04
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichlorobenzene-1,2,4,5-tetracarboxylic acid?
The IUPAC name of 3,6-dichlorobenzene-1,2,4,5-tetracarboxylic acid (CID 787765) is 3,6-dichlorobenzene-1,2,4,5-tetracarboxylic acid.
What is the SMILES notation for 3,6-dichlorobenzene-1,2,4,5-tetracarboxylic acid?
The canonical SMILES for 3,6-dichlorobenzene-1,2,4,5-tetracarboxylic acid is O=C(O)c1c(Cl)c(C(=O)O)c(C(=O)O)c(Cl)c1C(=O)O.
What is the InChIKey of 3,6-dichlorobenzene-1,2,4,5-tetracarboxylic acid?
The InChIKey is HOWNTAOWUDAPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Cl2O8/c11-5-1(7(13)14)2(8(15)16)6(12)4(10(19)20)3(5)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 3,6-dichlorobenzene-1,2,4,5-tetracarboxylic acid?
3,6-dichlorobenzene-1,2,4,5-tetracarboxylic acid has a molecular weight of 323.04 g/mol, XLogP of 1.79, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichlorobenzene-1,2,4,5-tetracarboxylic acid is sourced from PubChem (CID 787765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).