(2,5-dihydroxy-3-nitrososulfonylpyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate

C17H18N2O9S — CID 123151174

IUPAC(2,5-dihydroxy-3-nitrososulfonylpyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate
SMILESO=NS(=O)(=O)c1cc(O)n(OC(=O)C2CCC(CC3C(=O)C=CC3=O)CC2)c1O
InChIInChI=1S/C17H18N2O9S/c20-12-5-6-13(21)11(12)7-9-1-3-10(4-2-9)17(24)28-19-15(22)8-14(16(19)23)29(26,27)18-25/h5-6,8-11,22-23H,1-4,7H2
InChIKeyVPIZEFSXJVFJOM-UHFFFAOYSA-N
MW426.40 g/mol
LogP0.83
Rot. Bonds6

About (2,5-dihydroxy-3-nitrososulfonylpyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate

(2,5-dihydroxy-3-nitrososulfonylpyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 123151174) has the molecular formula C17H18N2O9S and a molecular weight of 426.40 g/mol. Its IUPAC name is (2,5-dihydroxy-3-nitrososulfonylpyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxy-3-nitrososulfonylpyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate
PubChem CID123151174
Molecular FormulaC17H18N2O9S
Molecular Weight426.40 g/mol
Exact Mass426.07
IUPAC Name(2,5-dihydroxy-3-nitrososulfonylpyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate
SMILESO=NS(=O)(=O)c1cc(O)n(OC(=O)C2CCC(CC3C(=O)C=CC3=O)CC2)c1O
InChIInChI=1S/C17H18N2O9S/c20-12-5-6-13(21)11(12)7-9-1-3-10(4-2-9)17(24)28-19-15(22)8-14(16(19)23)29(26,27)18-25/h5-6,8-11,22-23H,1-4,7H2
InChIKeyVPIZEFSXJVFJOM-UHFFFAOYSA-N
XLogP0.83
TPSA169.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53894363
1-[4-[2-(2,5-Dioxopyrrol-1-yl)ethyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54244751
1-[4-[(2,5-Dioxocyclopent-3-en-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 90885152
(2,5-Dihydroxy-3-methylsulfonylpyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate
CID 91037328
(2,5-Dihydroxypyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate
CID 123767686

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxy-3-nitrososulfonylpyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of (2,5-dihydroxy-3-nitrososulfonylpyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate (CID 123151174) is (2,5-dihydroxy-3-nitrososulfonylpyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (2,5-dihydroxy-3-nitrososulfonylpyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for (2,5-dihydroxy-3-nitrososulfonylpyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate is O=NS(=O)(=O)c1cc(O)n(OC(=O)C2CCC(CC3C(=O)C=CC3=O)CC2)c1O.
What is the InChIKey of (2,5-dihydroxy-3-nitrososulfonylpyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate?
The InChIKey is VPIZEFSXJVFJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O9S/c20-12-5-6-13(21)11(12)7-9-1-3-10(4-2-9)17(24)28-19-15(22)8-14(16(19)23)29(26,27)18-25/h5-6,8-11,22-23H,1-4,7H2.
What are the key properties of (2,5-dihydroxy-3-nitrososulfonylpyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate?
(2,5-dihydroxy-3-nitrososulfonylpyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 426.40 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxy-3-nitrososulfonylpyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 123151174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).