4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;2-sulfobutanedioic acid

C16H21NO11S — CID 175222746

IUPAC4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;2-sulfobutanedioic acid
SMILESO=C(O)C1CCC(CN2C(=O)C=CC2=O)CC1.O=C(O)CC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C12H15NO4.C4H6O7S/c14-10-5-6-11(15)13(10)7-8-1-3-9(4-2-8)12(16)17;5-3(6)1-2(4(7)8)12(9,10)11/h5-6,8-9H,1-4,7H2,(H,16,17);2H,1H2,(H,5,6)(H,7,8)(H,9,10,11)
InChIKeyNKKSCSVFCURVPG-UHFFFAOYSA-N
MW435.41 g/mol
LogP-0.40
Rot. Bonds7

About 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;2-sulfobutanedioic acid

4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;2-sulfobutanedioic acid (PubChem CID 175222746) has the molecular formula C16H21NO11S and a molecular weight of 435.41 g/mol. Its IUPAC name is 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;2-sulfobutanedioic acid.

Molecular Properties

Compound Name4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;2-sulfobutanedioic acid
PubChem CID175222746
Molecular FormulaC16H21NO11S
Molecular Weight435.41 g/mol
Exact Mass435.08
IUPAC Name4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;2-sulfobutanedioic acid
SMILESO=C(O)C1CCC(CN2C(=O)C=CC2=O)CC1.O=C(O)CC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C12H15NO4.C4H6O7S/c14-10-5-6-11(15)13(10)7-8-1-3-9(4-2-8)12(16)17;5-3(6)1-2(4(7)8)12(9,10)11/h5-6,8-9H,1-4,7H2,(H,16,17);2H,1H2,(H,5,6)(H,7,8)(H,9,10,11)
InChIKeyNKKSCSVFCURVPG-UHFFFAOYSA-N
XLogP-0.40
TPSA203.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;2-sulfobutanedioic acid?
The IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;2-sulfobutanedioic acid (CID 175222746) is 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;2-sulfobutanedioic acid.
What is the SMILES notation for 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;2-sulfobutanedioic acid?
The canonical SMILES for 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;2-sulfobutanedioic acid is O=C(O)C1CCC(CN2C(=O)C=CC2=O)CC1.O=C(O)CC(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;2-sulfobutanedioic acid?
The InChIKey is NKKSCSVFCURVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4.C4H6O7S/c14-10-5-6-11(15)13(10)7-8-1-3-9(4-2-8)12(16)17;5-3(6)1-2(4(7)8)12(9,10)11/h5-6,8-9H,1-4,7H2,(H,16,17);2H,1H2,(H,5,6)(H,7,8)(H,9,10,11).
What are the key properties of 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;2-sulfobutanedioic acid?
4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;2-sulfobutanedioic acid has a molecular weight of 435.41 g/mol, XLogP of -0.40, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;2-sulfobutanedioic acid is sourced from PubChem (CID 175222746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).