5-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)sulfonylfuran-2-carboxylic acid

C11H12N2O7S — CID 66074935

IUPAC5-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)sulfonylfuran-2-carboxylic acid
SMILESCC1(C)C(=O)NC(=O)CN1S(=O)(=O)c1ccc(C(=O)O)o1
InChIInChI=1S/C11H12N2O7S/c1-11(2)10(17)12-7(14)5-13(11)21(18,19)8-4-3-6(20-8)9(15)16/h3-4H,5H2,1-2H3,(H,15,16)(H,12,14,17)
InChIKeyBMMONIBLFWHCJT-UHFFFAOYSA-N
MW316.29 g/mol
LogP-0.60
Rot. Bonds3

About 5-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)sulfonylfuran-2-carboxylic acid

5-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)sulfonylfuran-2-carboxylic acid (PubChem CID 66074935) has the molecular formula C11H12N2O7S and a molecular weight of 316.29 g/mol. Its IUPAC name is 5-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)sulfonylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)sulfonylfuran-2-carboxylic acid
PubChem CID66074935
Molecular FormulaC11H12N2O7S
Molecular Weight316.29 g/mol
Exact Mass316.04
IUPAC Name5-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)sulfonylfuran-2-carboxylic acid
SMILESCC1(C)C(=O)NC(=O)CN1S(=O)(=O)c1ccc(C(=O)O)o1
InChIInChI=1S/C11H12N2O7S/c1-11(2)10(17)12-7(14)5-13(11)21(18,19)8-4-3-6(20-8)9(15)16/h3-4H,5H2,1-2H3,(H,15,16)(H,12,14,17)
InChIKeyBMMONIBLFWHCJT-UHFFFAOYSA-N
XLogP-0.60
TPSA133.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)sulfonylfuran-2-carboxylic acid?
The IUPAC name of 5-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)sulfonylfuran-2-carboxylic acid (CID 66074935) is 5-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)sulfonylfuran-2-carboxylic acid.
What is the SMILES notation for 5-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)sulfonylfuran-2-carboxylic acid?
The canonical SMILES for 5-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)sulfonylfuran-2-carboxylic acid is CC1(C)C(=O)NC(=O)CN1S(=O)(=O)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)sulfonylfuran-2-carboxylic acid?
The InChIKey is BMMONIBLFWHCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O7S/c1-11(2)10(17)12-7(14)5-13(11)21(18,19)8-4-3-6(20-8)9(15)16/h3-4H,5H2,1-2H3,(H,15,16)(H,12,14,17).
What are the key properties of 5-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)sulfonylfuran-2-carboxylic acid?
5-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)sulfonylfuran-2-carboxylic acid has a molecular weight of 316.29 g/mol, XLogP of -0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)sulfonylfuran-2-carboxylic acid is sourced from PubChem (CID 66074935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).