1-[(2,5-dioxopyrrol-1-yl)methyl]-2-sulfocyclohexane-1-carboxylic acid

C12H15NO7S — CID 91599785

IUPAC1-[(2,5-dioxopyrrol-1-yl)methyl]-2-sulfocyclohexane-1-carboxylic acid
SMILESO=C1C=CC(=O)N1CC1(C(=O)O)CCCCC1S(=O)(=O)O
InChIInChI=1S/C12H15NO7S/c14-9-4-5-10(15)13(9)7-12(11(16)17)6-2-1-3-8(12)21(18,19)20/h4-5,8H,1-3,6-7H2,(H,16,17)(H,18,19,20)
InChIKeyAIJXXWFEZXHHRL-UHFFFAOYSA-N
MW317.32 g/mol
LogP-0.19
Rot. Bonds4

About 1-[(2,5-dioxopyrrol-1-yl)methyl]-2-sulfocyclohexane-1-carboxylic acid

1-[(2,5-dioxopyrrol-1-yl)methyl]-2-sulfocyclohexane-1-carboxylic acid (PubChem CID 91599785) has the molecular formula C12H15NO7S and a molecular weight of 317.32 g/mol. Its IUPAC name is 1-[(2,5-dioxopyrrol-1-yl)methyl]-2-sulfocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-dioxopyrrol-1-yl)methyl]-2-sulfocyclohexane-1-carboxylic acid
PubChem CID91599785
Molecular FormulaC12H15NO7S
Molecular Weight317.32 g/mol
Exact Mass317.06
IUPAC Name1-[(2,5-dioxopyrrol-1-yl)methyl]-2-sulfocyclohexane-1-carboxylic acid
SMILESO=C1C=CC(=O)N1CC1(C(=O)O)CCCCC1S(=O)(=O)O
InChIInChI=1S/C12H15NO7S/c14-9-4-5-10(15)13(9)7-12(11(16)17)6-2-1-3-8(12)21(18,19)20/h4-5,8H,1-3,6-7H2,(H,16,17)(H,18,19,20)
InChIKeyAIJXXWFEZXHHRL-UHFFFAOYSA-N
XLogP-0.19
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 5-0.19
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

1-((2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-YL)methyl)cyclohexane-1-carboxylic acid
CID 23146786
4-[(2,5-Dioxo-3-sulfopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 54365916
4-[(2,5-Dioxopyrrol-1-yl)methyl]-1-sulfocyclohexane-1-carboxylic acid
CID 174987053
Sodium;4-[(2,5-dioxopyrrol-1-yl)methyl]-3-sulfocyclohexane-1-carboxylic acid;hydride
CID 175443975
2-(2,5-Dioxopyrrolidin-1-yl)oxycarbonyl-2-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-sulfonic acid
CID 177943599
4-[(2,5-Dioxopyrrol-1-yl)methyl]-3-sulfocyclohexane-1-carboxylic acid
CID 175443976

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dioxopyrrol-1-yl)methyl]-2-sulfocyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2,5-dioxopyrrol-1-yl)methyl]-2-sulfocyclohexane-1-carboxylic acid (CID 91599785) is 1-[(2,5-dioxopyrrol-1-yl)methyl]-2-sulfocyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2,5-dioxopyrrol-1-yl)methyl]-2-sulfocyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2,5-dioxopyrrol-1-yl)methyl]-2-sulfocyclohexane-1-carboxylic acid is O=C1C=CC(=O)N1CC1(C(=O)O)CCCCC1S(=O)(=O)O.
What is the InChIKey of 1-[(2,5-dioxopyrrol-1-yl)methyl]-2-sulfocyclohexane-1-carboxylic acid?
The InChIKey is AIJXXWFEZXHHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO7S/c14-9-4-5-10(15)13(9)7-12(11(16)17)6-2-1-3-8(12)21(18,19)20/h4-5,8H,1-3,6-7H2,(H,16,17)(H,18,19,20).
What are the key properties of 1-[(2,5-dioxopyrrol-1-yl)methyl]-2-sulfocyclohexane-1-carboxylic acid?
1-[(2,5-dioxopyrrol-1-yl)methyl]-2-sulfocyclohexane-1-carboxylic acid has a molecular weight of 317.32 g/mol, XLogP of -0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dioxopyrrol-1-yl)methyl]-2-sulfocyclohexane-1-carboxylic acid is sourced from PubChem (CID 91599785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).