(2,5-dioxopyrrolidin-1-yl) 3-(2,4-dioxo-1,3-diazinan-1-yl)benzoate

C15H13N3O6 — CID 175661840

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-(2,4-dioxo-1,3-diazinan-1-yl)benzoate
SMILESO=C1CCN(c2cccc(C(=O)ON3C(=O)CCC3=O)c2)C(=O)N1
InChIInChI=1S/C15H13N3O6/c19-11-6-7-17(15(23)16-11)10-3-1-2-9(8-10)14(22)24-18-12(20)4-5-13(18)21/h1-3,8H,4-7H2,(H,16,19,23)
InChIKeyASEFBXNWYAYHMN-UHFFFAOYSA-N
MW331.28 g/mol
LogP0.35
Rot. Bonds3

About (2,5-dioxopyrrolidin-1-yl) 3-(2,4-dioxo-1,3-diazinan-1-yl)benzoate

(2,5-dioxopyrrolidin-1-yl) 3-(2,4-dioxo-1,3-diazinan-1-yl)benzoate (PubChem CID 175661840) has the molecular formula C15H13N3O6 and a molecular weight of 331.28 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-(2,4-dioxo-1,3-diazinan-1-yl)benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-(2,4-dioxo-1,3-diazinan-1-yl)benzoate
PubChem CID175661840
Molecular FormulaC15H13N3O6
Molecular Weight331.28 g/mol
Exact Mass331.08
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-(2,4-dioxo-1,3-diazinan-1-yl)benzoate
SMILESO=C1CCN(c2cccc(C(=O)ON3C(=O)CCC3=O)c2)C(=O)N1
InChIInChI=1S/C15H13N3O6/c19-11-6-7-17(15(23)16-11)10-3-1-2-9(8-10)14(22)24-18-12(20)4-5-13(18)21/h1-3,8H,4-7H2,(H,16,19,23)
InChIKeyASEFBXNWYAYHMN-UHFFFAOYSA-N
XLogP0.35
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]astatine
CID 15341491
(2,5-dioxopyrrolidin-1-yl) 3-(125I)iodobenzoate
CID 15597939
3-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid;3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoic acid;3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid
CID 167653140
1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4-dione
CID 70692250
1-[3-(4-fluorophenoxy)phenyl]-1,3-diazinane-2,4-dione
CID 162507635
(2,5-dioxopyrrolidin-1-yl) 3-(diaminomethylideneamino)benzoate
CID 12925763
1-[3-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-1,4-dioxonaphthalen-2-yl]oxyphenyl]-1,3-diazinane-2,4-dione
CID 53364156
(2,5-dioxopyrrolidin-1-yl) 3H-benzimidazole-5-carboxylate
CID 101239642
4-(2,4-dioxo-1,3-diazinan-1-yl)benzamide
CID 23023749
methyl 3-(2-oxopiperidin-1-yl)benzoate
CID 10681135
(2,5-dioxopyrrolidin-1-yl) (2,3,4,5,6-13C5)pyridine-3-carboxylate
CID 71308877
3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid
CID 67066254

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-(2,4-dioxo-1,3-diazinan-1-yl)benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-(2,4-dioxo-1,3-diazinan-1-yl)benzoate (CID 175661840) is (2,5-dioxopyrrolidin-1-yl) 3-(2,4-dioxo-1,3-diazinan-1-yl)benzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-(2,4-dioxo-1,3-diazinan-1-yl)benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-(2,4-dioxo-1,3-diazinan-1-yl)benzoate is O=C1CCN(c2cccc(C(=O)ON3C(=O)CCC3=O)c2)C(=O)N1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-(2,4-dioxo-1,3-diazinan-1-yl)benzoate?
The InChIKey is ASEFBXNWYAYHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O6/c19-11-6-7-17(15(23)16-11)10-3-1-2-9(8-10)14(22)24-18-12(20)4-5-13(18)21/h1-3,8H,4-7H2,(H,16,19,23).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-(2,4-dioxo-1,3-diazinan-1-yl)benzoate?
(2,5-dioxopyrrolidin-1-yl) 3-(2,4-dioxo-1,3-diazinan-1-yl)benzoate has a molecular weight of 331.28 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-(2,4-dioxo-1,3-diazinan-1-yl)benzoate is sourced from PubChem (CID 175661840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).