2,4,6-tris(2,5-dioxopyrrolidin-1-yl)benzene-1,3,5-tricarboxylate

C21H12N3O12-3 — CID 135741227

IUPAC2,4,6-tris(2,5-dioxopyrrolidin-1-yl)benzene-1,3,5-tricarboxylate
SMILESO=C([O-])c1c(N2C(=O)CCC2=O)c(C(=O)[O-])c(N2C(=O)CCC2=O)c(C(=O)[O-])c1N1C(=O)CCC1=O
InChIInChI=1S/C21H15N3O12/c25-7-1-2-8(26)22(7)16-13(19(31)32)17(23-9(27)3-4-10(23)28)15(21(35)36)18(14(16)20(33)34)24-11(29)5-6-12(24)30/h1-6H2,(H,31,32)(H,33,34)(H,35,36)/p-3
InChIKeyVQRVZZSUIAFDCB-UHFFFAOYSA-K
MW498.34 g/mol
LogP-4.26
Rot. Bonds6

About 2,4,6-tris(2,5-dioxopyrrolidin-1-yl)benzene-1,3,5-tricarboxylate

2,4,6-tris(2,5-dioxopyrrolidin-1-yl)benzene-1,3,5-tricarboxylate (PubChem CID 135741227) has the molecular formula C21H12N3O12-3 and a molecular weight of 498.34 g/mol. Its IUPAC name is 2,4,6-tris(2,5-dioxopyrrolidin-1-yl)benzene-1,3,5-tricarboxylate.

Molecular Properties

Compound Name2,4,6-tris(2,5-dioxopyrrolidin-1-yl)benzene-1,3,5-tricarboxylate
PubChem CID135741227
Molecular FormulaC21H12N3O12-3
Molecular Weight498.34 g/mol
Exact Mass498.04
IUPAC Name2,4,6-tris(2,5-dioxopyrrolidin-1-yl)benzene-1,3,5-tricarboxylate
SMILESO=C([O-])c1c(N2C(=O)CCC2=O)c(C(=O)[O-])c(N2C(=O)CCC2=O)c(C(=O)[O-])c1N1C(=O)CCC1=O
InChIInChI=1S/C21H15N3O12/c25-7-1-2-8(26)22(7)16-13(19(31)32)17(23-9(27)3-4-10(23)28)15(21(35)36)18(14(16)20(33)34)24-11(29)5-6-12(24)30/h1-6H2,(H,31,32)(H,33,34)(H,35,36)/p-3
InChIKeyVQRVZZSUIAFDCB-UHFFFAOYSA-K
XLogP-4.26
TPSA232.53 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.34
LogP ≤ 5-4.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4,6-bis(2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 154438503
2-chloro-4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 6944276
1-bromopyrrolidine-2,5-dione;propan-2-one
CID 23350280
carbonic acid;1-(2,5-dioxopyrrolidin-1-yl)pyrrolidine-2,5-dione
CID 52987775
4-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]benzoate
CID 7318599
sodium;cyclohexane-1,4-dione;acetate
CID 175584436
1-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]pyrrolidine-2,5-dione
CID 917152
1-(2-bromoacetyl)pyrrolidine-2,5-dione
CID 45080681
2,5-dioxopyrrolidine-1-carbonyl chloride
CID 45081360
lithium;1-bromopyrrolidine-2,5-dione;dioxalooxyborinate
CID 174924188
azane;1-hydroxypyrrolidine-2,5-dione
CID 11073454
tetrakis(1-hydroxypyrrolidine-2,5-dione);λ2-stannane
CID 173205649

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(2,5-dioxopyrrolidin-1-yl)benzene-1,3,5-tricarboxylate?
The IUPAC name of 2,4,6-tris(2,5-dioxopyrrolidin-1-yl)benzene-1,3,5-tricarboxylate (CID 135741227) is 2,4,6-tris(2,5-dioxopyrrolidin-1-yl)benzene-1,3,5-tricarboxylate.
What is the SMILES notation for 2,4,6-tris(2,5-dioxopyrrolidin-1-yl)benzene-1,3,5-tricarboxylate?
The canonical SMILES for 2,4,6-tris(2,5-dioxopyrrolidin-1-yl)benzene-1,3,5-tricarboxylate is O=C([O-])c1c(N2C(=O)CCC2=O)c(C(=O)[O-])c(N2C(=O)CCC2=O)c(C(=O)[O-])c1N1C(=O)CCC1=O.
What is the InChIKey of 2,4,6-tris(2,5-dioxopyrrolidin-1-yl)benzene-1,3,5-tricarboxylate?
The InChIKey is VQRVZZSUIAFDCB-UHFFFAOYSA-K. The full InChI is InChI=1S/C21H15N3O12/c25-7-1-2-8(26)22(7)16-13(19(31)32)17(23-9(27)3-4-10(23)28)15(21(35)36)18(14(16)20(33)34)24-11(29)5-6-12(24)30/h1-6H2,(H,31,32)(H,33,34)(H,35,36)/p-3.
What are the key properties of 2,4,6-tris(2,5-dioxopyrrolidin-1-yl)benzene-1,3,5-tricarboxylate?
2,4,6-tris(2,5-dioxopyrrolidin-1-yl)benzene-1,3,5-tricarboxylate has a molecular weight of 498.34 g/mol, XLogP of -4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(2,5-dioxopyrrolidin-1-yl)benzene-1,3,5-tricarboxylate is sourced from PubChem (CID 135741227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).