2,4,6-tris(cyanomethyl)benzene-1,3,5-tricarboxylic acid

C15H9N3O6 — CID 132536620

IUPAC2,4,6-tris(cyanomethyl)benzene-1,3,5-tricarboxylic acid
SMILESN#CCc1c(C(=O)O)c(CC#N)c(C(=O)O)c(CC#N)c1C(=O)O
InChIInChI=1S/C15H9N3O6/c16-4-1-7-10(13(19)20)8(2-5-17)12(15(23)24)9(3-6-18)11(7)14(21)22/h1-3H2,(H,19,20)(H,21,22)(H,23,24)
InChIKeyOKLDBYMCLBOMGI-UHFFFAOYSA-N
MW327.25 g/mol
LogP0.98
Rot. Bonds6

About 2,4,6-tris(cyanomethyl)benzene-1,3,5-tricarboxylic acid

2,4,6-tris(cyanomethyl)benzene-1,3,5-tricarboxylic acid (PubChem CID 132536620) has the molecular formula C15H9N3O6 and a molecular weight of 327.25 g/mol. Its IUPAC name is 2,4,6-tris(cyanomethyl)benzene-1,3,5-tricarboxylic acid.

Molecular Properties

Compound Name2,4,6-tris(cyanomethyl)benzene-1,3,5-tricarboxylic acid
PubChem CID132536620
Molecular FormulaC15H9N3O6
Molecular Weight327.25 g/mol
Exact Mass327.05
IUPAC Name2,4,6-tris(cyanomethyl)benzene-1,3,5-tricarboxylic acid
SMILESN#CCc1c(C(=O)O)c(CC#N)c(C(=O)O)c(CC#N)c1C(=O)O
InChIInChI=1S/C15H9N3O6/c16-4-1-7-10(13(19)20)8(2-5-17)12(15(23)24)9(3-6-18)11(7)14(21)22/h1-3H2,(H,19,20)(H,21,22)(H,23,24)
InChIKeyOKLDBYMCLBOMGI-UHFFFAOYSA-N
XLogP0.98
TPSA183.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2,4,6-tris(cyanomethyl)benzene-1,3,5-tricarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(cyanomethyl)benzene-1,3,5-tricarboxylic acid?
The IUPAC name of 2,4,6-tris(cyanomethyl)benzene-1,3,5-tricarboxylic acid (CID 132536620) is 2,4,6-tris(cyanomethyl)benzene-1,3,5-tricarboxylic acid.
What is the SMILES notation for 2,4,6-tris(cyanomethyl)benzene-1,3,5-tricarboxylic acid?
The canonical SMILES for 2,4,6-tris(cyanomethyl)benzene-1,3,5-tricarboxylic acid is N#CCc1c(C(=O)O)c(CC#N)c(C(=O)O)c(CC#N)c1C(=O)O.
What is the InChIKey of 2,4,6-tris(cyanomethyl)benzene-1,3,5-tricarboxylic acid?
The InChIKey is OKLDBYMCLBOMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O6/c16-4-1-7-10(13(19)20)8(2-5-17)12(15(23)24)9(3-6-18)11(7)14(21)22/h1-3H2,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 2,4,6-tris(cyanomethyl)benzene-1,3,5-tricarboxylic acid?
2,4,6-tris(cyanomethyl)benzene-1,3,5-tricarboxylic acid has a molecular weight of 327.25 g/mol, XLogP of 0.98, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(cyanomethyl)benzene-1,3,5-tricarboxylic acid is sourced from PubChem (CID 132536620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).