4-(2,5-dioxopyrrol-1-yl)-1-sulfocyclohexane-1-carboxylic acid

C11H13NO7S — CID 22620675

IUPAC4-(2,5-dioxopyrrol-1-yl)-1-sulfocyclohexane-1-carboxylic acid
SMILESO=C1C=CC(=O)N1C1CCC(C(=O)O)(S(=O)(=O)O)CC1
InChIInChI=1S/C11H13NO7S/c13-8-1-2-9(14)12(8)7-3-5-11(6-4-7,10(15)16)20(17,18)19/h1-2,7H,3-6H2,(H,15,16)(H,17,18,19)
InChIKeyCIERLMQKWGUBNF-UHFFFAOYSA-N
MW303.29 g/mol
LogP-0.43
Rot. Bonds3

About 4-(2,5-dioxopyrrol-1-yl)-1-sulfocyclohexane-1-carboxylic acid

4-(2,5-dioxopyrrol-1-yl)-1-sulfocyclohexane-1-carboxylic acid (PubChem CID 22620675) has the molecular formula C11H13NO7S and a molecular weight of 303.29 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrol-1-yl)-1-sulfocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(2,5-dioxopyrrol-1-yl)-1-sulfocyclohexane-1-carboxylic acid
PubChem CID22620675
Molecular FormulaC11H13NO7S
Molecular Weight303.29 g/mol
Exact Mass303.04
IUPAC Name4-(2,5-dioxopyrrol-1-yl)-1-sulfocyclohexane-1-carboxylic acid
SMILESO=C1C=CC(=O)N1C1CCC(C(=O)O)(S(=O)(=O)O)CC1
InChIInChI=1S/C11H13NO7S/c13-8-1-2-9(14)12(8)7-3-5-11(6-4-7,10(15)16)20(17,18)19/h1-2,7H,3-6H2,(H,15,16)(H,17,18,19)
InChIKeyCIERLMQKWGUBNF-UHFFFAOYSA-N
XLogP-0.43
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(1-Methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylic acid
CID 18512668
4-(2,5-Dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
CID 19870282
4-[(2,5-Dioxo-3-sulfopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 54365916
1,4-Diiminobutane-2-sulfonic acid;4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
CID 87195776
4-[(2,5-Dioxopyrrol-1-yl)methyl]-1-sulfocyclohexane-1-carboxylic acid
CID 174987053

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrol-1-yl)-1-sulfocyclohexane-1-carboxylic acid?
The IUPAC name of 4-(2,5-dioxopyrrol-1-yl)-1-sulfocyclohexane-1-carboxylic acid (CID 22620675) is 4-(2,5-dioxopyrrol-1-yl)-1-sulfocyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(2,5-dioxopyrrol-1-yl)-1-sulfocyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(2,5-dioxopyrrol-1-yl)-1-sulfocyclohexane-1-carboxylic acid is O=C1C=CC(=O)N1C1CCC(C(=O)O)(S(=O)(=O)O)CC1.
What is the InChIKey of 4-(2,5-dioxopyrrol-1-yl)-1-sulfocyclohexane-1-carboxylic acid?
The InChIKey is CIERLMQKWGUBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO7S/c13-8-1-2-9(14)12(8)7-3-5-11(6-4-7,10(15)16)20(17,18)19/h1-2,7H,3-6H2,(H,15,16)(H,17,18,19).
What are the key properties of 4-(2,5-dioxopyrrol-1-yl)-1-sulfocyclohexane-1-carboxylic acid?
4-(2,5-dioxopyrrol-1-yl)-1-sulfocyclohexane-1-carboxylic acid has a molecular weight of 303.29 g/mol, XLogP of -0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrol-1-yl)-1-sulfocyclohexane-1-carboxylic acid is sourced from PubChem (CID 22620675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).