benzene;benzene-1,2,4-tricarboxylate

C15H9O6-3 — CID 19097982

IUPACbenzene;benzene-1,2,4-tricarboxylate
SMILESO=C([O-])c1ccc(C(=O)[O-])c(C(=O)[O-])c1.c1ccccc1
InChIInChI=1S/C9H6O6.C6H6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;1-2-4-6-5-3-1/h1-3H,(H,10,11)(H,12,13)(H,14,15);1-6H/p-3
InChIKeyMGVKOFZYYCKJPP-UHFFFAOYSA-K
MW285.23 g/mol
LogP-1.54
Rot. Bonds3

About benzene;benzene-1,2,4-tricarboxylate

benzene;benzene-1,2,4-tricarboxylate (PubChem CID 19097982) has the molecular formula C15H9O6-3 and a molecular weight of 285.23 g/mol. Its IUPAC name is benzene;benzene-1,2,4-tricarboxylate.

Molecular Properties

Compound Namebenzene;benzene-1,2,4-tricarboxylate
PubChem CID19097982
Molecular FormulaC15H9O6-3
Molecular Weight285.23 g/mol
Exact Mass285.04
IUPAC Namebenzene;benzene-1,2,4-tricarboxylate
SMILESO=C([O-])c1ccc(C(=O)[O-])c(C(=O)[O-])c1.c1ccccc1
InChIInChI=1S/C9H6O6.C6H6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;1-2-4-6-5-3-1/h1-3H,(H,10,11)(H,12,13)(H,14,15);1-6H/p-3
InChIKeyMGVKOFZYYCKJPP-UHFFFAOYSA-K
XLogP-1.54
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 5-1.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

disodium;4-carboxybenzene-1,3-dicarboxylate
CID 70295725
benzene-1,2,4-tricarboxylate;tris(1H-pyrrol-1-ium)
CID 141107559
2-iodoterephthalate
CID 23436472
benzene-1,2,4-tricarboxylate;tris(1H-imidazol-1-ium)
CID 22034840
dipotassium;4-(4-fluorobenzoyl)benzene-1,3-dicarboxylate
CID 101195591
4-(2,4-dicarboxylatophenyl)benzene-1,3-dicarboxylate;formaldehyde;tetrakis(rubidium(1+))
CID 90474756
pentasodium;benzene-1,2,4,5-tetracarboxylate;pentakis(benzene-1,2,4,5-tetracarboxylic acid);benzoate
CID 173357348
2-(4-nitrobenzoyl)terephthalate
CID 4534019
disodium;4-phenylphthalate
CID 134868344
cerium(3+) tribenzoate
CID 6452877
tetraazanium;benzene-1,2,4,5-tetracarboxylate;dihydrate
CID 139073121
4-sulfobenzene-1,3-dicarboxylate
CID 22460158

Frequently Asked Questions

What is the IUPAC name of benzene;benzene-1,2,4-tricarboxylate?
The IUPAC name of benzene;benzene-1,2,4-tricarboxylate (CID 19097982) is benzene;benzene-1,2,4-tricarboxylate.
What is the SMILES notation for benzene;benzene-1,2,4-tricarboxylate?
The canonical SMILES for benzene;benzene-1,2,4-tricarboxylate is O=C([O-])c1ccc(C(=O)[O-])c(C(=O)[O-])c1.c1ccccc1.
What is the InChIKey of benzene;benzene-1,2,4-tricarboxylate?
The InChIKey is MGVKOFZYYCKJPP-UHFFFAOYSA-K. The full InChI is InChI=1S/C9H6O6.C6H6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;1-2-4-6-5-3-1/h1-3H,(H,10,11)(H,12,13)(H,14,15);1-6H/p-3.
What are the key properties of benzene;benzene-1,2,4-tricarboxylate?
benzene;benzene-1,2,4-tricarboxylate has a molecular weight of 285.23 g/mol, XLogP of -1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;benzene-1,2,4-tricarboxylate is sourced from PubChem (CID 19097982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).