2-chlorobenzene-1,3,5-tricarboxylic acid

C9H5ClO6 — CID 70547954

IUPAC2-chlorobenzene-1,3,5-tricarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C9H5ClO6/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)
InChIKeyOTKXMOYDLBLHMX-UHFFFAOYSA-N
MW244.59 g/mol
LogP1.43
Rot. Bonds3

About 2-chlorobenzene-1,3,5-tricarboxylic acid

2-chlorobenzene-1,3,5-tricarboxylic acid (PubChem CID 70547954) has the molecular formula C9H5ClO6 and a molecular weight of 244.59 g/mol. Its IUPAC name is 2-chlorobenzene-1,3,5-tricarboxylic acid.

Molecular Properties

Compound Name2-chlorobenzene-1,3,5-tricarboxylic acid
PubChem CID70547954
Molecular FormulaC9H5ClO6
Molecular Weight244.59 g/mol
Exact Mass243.98
IUPAC Name2-chlorobenzene-1,3,5-tricarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C9H5ClO6/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)
InChIKeyOTKXMOYDLBLHMX-UHFFFAOYSA-N
XLogP1.43
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.59
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

sodium 3,4,5-trichlorobenzoic acid
CID 155920302
5-bromo-4,6-dichlorobenzene-1,3-dicarboxylic acid
CID 21417330
calcium;hydride;2-hydroxybenzene-1,3,5-tricarboxylic acid
CID 174724690
3,5-dichlorobenzoic acid;hydrochloride
CID 70357109
2-(methylamino)benzene-1,3,5-tricarboxylic acid
CID 175012776
4-hydroxybenzene-1,3-dicarboxylic acid
CID 161113247
azane;benzene-1,3,5-tricarboxylic acid
CID 172833509
benzene-1,3,5-tricarboxylic acid;vanadium
CID 166458102
benzene-1,3,5-tricarboxylic acid;europium
CID 172691407
tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride
CID 66646410
benzene-1,2,3,4-tetracarboxylic acid;benzene-1,2,3,5-tetracarboxylic acid
CID 162258844
2,3,5-trichloro-4-hydroxybenzoic acid
CID 23600077

Frequently Asked Questions

What is the IUPAC name of 2-chlorobenzene-1,3,5-tricarboxylic acid?
The IUPAC name of 2-chlorobenzene-1,3,5-tricarboxylic acid (CID 70547954) is 2-chlorobenzene-1,3,5-tricarboxylic acid.
What is the SMILES notation for 2-chlorobenzene-1,3,5-tricarboxylic acid?
The canonical SMILES for 2-chlorobenzene-1,3,5-tricarboxylic acid is O=C(O)c1cc(C(=O)O)c(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chlorobenzene-1,3,5-tricarboxylic acid?
The InChIKey is OTKXMOYDLBLHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClO6/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16).
What are the key properties of 2-chlorobenzene-1,3,5-tricarboxylic acid?
2-chlorobenzene-1,3,5-tricarboxylic acid has a molecular weight of 244.59 g/mol, XLogP of 1.43, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobenzene-1,3,5-tricarboxylic acid is sourced from PubChem (CID 70547954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).