[(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl] cyclohexanecarboxylate

C16H18N2O6 — CID 91447787

IUPAC[(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl] cyclohexanecarboxylate
SMILESO=C(OC(N1C(=O)C=CC1=O)n1c(O)ccc1O)C1CCCCC1
InChIInChI=1S/C16H18N2O6/c19-11-6-7-12(20)17(11)16(18-13(21)8-9-14(18)22)24-15(23)10-4-2-1-3-5-10/h6-10,16,19-20H,1-5H2
InChIKeyUCWGOPMAGDSOBW-UHFFFAOYSA-N
MW334.33 g/mol
LogP1.40
Rot. Bonds4

About [(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl] cyclohexanecarboxylate

[(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl] cyclohexanecarboxylate (PubChem CID 91447787) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is [(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl] cyclohexanecarboxylate
PubChem CID91447787
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Name[(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl] cyclohexanecarboxylate
SMILESO=C(OC(N1C(=O)C=CC1=O)n1c(O)ccc1O)C1CCCCC1
InChIInChI=1S/C16H18N2O6/c19-11-6-7-12(20)17(11)16(18-13(21)8-9-14(18)22)24-15(23)10-4-2-1-3-5-10/h6-10,16,19-20H,1-5H2
InChIKeyUCWGOPMAGDSOBW-UHFFFAOYSA-N
XLogP1.40
TPSA109.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl] cyclohexanecarboxylate?
The IUPAC name of [(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl] cyclohexanecarboxylate (CID 91447787) is [(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl] cyclohexanecarboxylate.
What is the SMILES notation for [(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl] cyclohexanecarboxylate?
The canonical SMILES for [(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl] cyclohexanecarboxylate is O=C(OC(N1C(=O)C=CC1=O)n1c(O)ccc1O)C1CCCCC1.
What is the InChIKey of [(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl] cyclohexanecarboxylate?
The InChIKey is UCWGOPMAGDSOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6/c19-11-6-7-12(20)17(11)16(18-13(21)8-9-14(18)22)24-15(23)10-4-2-1-3-5-10/h6-10,16,19-20H,1-5H2.
What are the key properties of [(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl] cyclohexanecarboxylate?
[(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl] cyclohexanecarboxylate has a molecular weight of 334.33 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl] cyclohexanecarboxylate is sourced from PubChem (CID 91447787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).