1-[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid

C16H18N2O9S — CID 22568350

IUPAC1-[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESO=C1C=CC(=O)N1CC1(C(=O)ON2C(=O)CC(S(=O)(=O)O)C2=O)CCCCC1
InChIInChI=1S/C16H18N2O9S/c19-11-4-5-12(20)17(11)9-16(6-2-1-3-7-16)15(23)27-18-13(21)8-10(14(18)22)28(24,25)26/h4-5,10H,1-3,6-9H2,(H,24,25,26)
InChIKeyNFIADHGLKPEUTB-UHFFFAOYSA-N
MW414.39 g/mol
LogP-0.66
Rot. Bonds5

About 1-[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid

1-[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 22568350) has the molecular formula C16H18N2O9S and a molecular weight of 414.39 g/mol. Its IUPAC name is 1-[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

Compound Name1-[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
PubChem CID22568350
Molecular FormulaC16H18N2O9S
Molecular Weight414.39 g/mol
Exact Mass414.07
IUPAC Name1-[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESO=C1C=CC(=O)N1CC1(C(=O)ON2C(=O)CC(S(=O)(=O)O)C2=O)CCCCC1
InChIInChI=1S/C16H18N2O9S/c19-11-4-5-12(20)17(11)9-16(6-2-1-3-7-16)15(23)27-18-13(21)8-10(14(18)22)28(24,25)26/h4-5,10H,1-3,6-9H2,(H,24,25,26)
InChIKeyNFIADHGLKPEUTB-UHFFFAOYSA-N
XLogP-0.66
TPSA155.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 1-[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid?
The IUPAC name of 1-[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid (CID 22568350) is 1-[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid.
What is the SMILES notation for 1-[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid?
The canonical SMILES for 1-[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid is O=C1C=CC(=O)N1CC1(C(=O)ON2C(=O)CC(S(=O)(=O)O)C2=O)CCCCC1.
What is the InChIKey of 1-[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid?
The InChIKey is NFIADHGLKPEUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O9S/c19-11-4-5-12(20)17(11)9-16(6-2-1-3-7-16)15(23)27-18-13(21)8-10(14(18)22)28(24,25)26/h4-5,10H,1-3,6-9H2,(H,24,25,26).
What are the key properties of 1-[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid?
1-[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 414.39 g/mol, XLogP of -0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 22568350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).