1-[1-[(2,5-dioxopyrrol-1-yl)methoxycarbonyl]cyclohexyl]-2,5-dihydroxypyrrole-3-sulfonic acid

C16H18N2O9S — CID 90915929

About 1-[1-[(2,5-dioxopyrrol-1-yl)methoxycarbonyl]cyclohexyl]-2,5-dihydroxypyrrole-3-sulfonic acid

1-[1-[(2,5-dioxopyrrol-1-yl)methoxycarbonyl]cyclohexyl]-2,5-dihydroxypyrrole-3-sulfonic acid (PubChem CID 90915929) 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)methoxycarbonyl]cyclohexyl]-2,5-dihydroxypyrrole-3-sulfonic acid.

Molecular Properties

• Compound Name: 1-[1-[(2,5-dioxopyrrol-1-yl)methoxycarbonyl]cyclohexyl]-2,5-dihydroxypyrrole-3-sulfonic acid
• PubChem CID: 90915929
• Molecular Formula: C16H18N2O9S
• Molecular Weight: 414.39 g/mol
• Exact Mass: 414.07
• IUPAC Name: 1-[1-[(2,5-dioxopyrrol-1-yl)methoxycarbonyl]cyclohexyl]-2,5-dihydroxypyrrole-3-sulfonic acid
• SMILES: O=C1C=CC(=O)N1COC(=O)C1(n2c(O)cc(S(=O)(=O)O)c2O)CCCCC1
• InChI: InChI=1S/C16H18N2O9S/c19-11-4-5-12(20)17(11)9-27-15(23)16(6-2-1-3-7-16)18-13(21)8-10(14(18)22)28(24,25)26/h4-5,8,21-22H,1-3,6-7,9H2,(H,24,25,26)
• InChIKey: SEDFARYPSJMEFF-UHFFFAOYSA-N
• XLogP: 0.23
• TPSA: 163.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.39
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,5-dioxopyrrol-1-yl)methoxycarbonyl]cyclohexyl]-2,5-dihydroxypyrrole-3-sulfonic acid?

The IUPAC name of 1-[1-[(2,5-dioxopyrrol-1-yl)methoxycarbonyl]cyclohexyl]-2,5-dihydroxypyrrole-3-sulfonic acid (CID 90915929) is 1-[1-[(2,5-dioxopyrrol-1-yl)methoxycarbonyl]cyclohexyl]-2,5-dihydroxypyrrole-3-sulfonic acid.

What is the SMILES notation for 1-[1-[(2,5-dioxopyrrol-1-yl)methoxycarbonyl]cyclohexyl]-2,5-dihydroxypyrrole-3-sulfonic acid?

The canonical SMILES for 1-[1-[(2,5-dioxopyrrol-1-yl)methoxycarbonyl]cyclohexyl]-2,5-dihydroxypyrrole-3-sulfonic acid is O=C1C=CC(=O)N1COC(=O)C1(n2c(O)cc(S(=O)(=O)O)c2O)CCCCC1.

What is the InChIKey of 1-[1-[(2,5-dioxopyrrol-1-yl)methoxycarbonyl]cyclohexyl]-2,5-dihydroxypyrrole-3-sulfonic acid?

The InChIKey is SEDFARYPSJMEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O9S/c19-11-4-5-12(20)17(11)9-27-15(23)16(6-2-1-3-7-16)18-13(21)8-10(14(18)22)28(24,25)26/h4-5,8,21-22H,1-3,6-7,9H2,(H,24,25,26).

What are the key properties of 1-[1-[(2,5-dioxopyrrol-1-yl)methoxycarbonyl]cyclohexyl]-2,5-dihydroxypyrrole-3-sulfonic acid?

1-[1-[(2,5-dioxopyrrol-1-yl)methoxycarbonyl]cyclohexyl]-2,5-dihydroxypyrrole-3-sulfonic acid has a molecular weight of 414.39 g/mol, XLogP of 0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(2,5-dioxopyrrol-1-yl)methoxycarbonyl]cyclohexyl]-2,5-dihydroxypyrrole-3-sulfonic acid is sourced from PubChem (CID 90915929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).