1-[4-(2,5-dihydroxypyrrol-1-yl)oxybutyl]pyrrole-2,5-dione

C12H14N2O5 — CID 91375913

IUPAC1-[4-(2,5-dihydroxypyrrol-1-yl)oxybutyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCCCOn1c(O)ccc1O
InChIInChI=1S/C12H14N2O5/c15-9-3-4-10(16)13(9)7-1-2-8-19-14-11(17)5-6-12(14)18/h3-6,17-18H,1-2,7-8H2
InChIKeyIIYBYSGMXDARBX-UHFFFAOYSA-N
MW266.25 g/mol
LogP0.03
Rot. Bonds6

About 1-[4-(2,5-dihydroxypyrrol-1-yl)oxybutyl]pyrrole-2,5-dione

1-[4-(2,5-dihydroxypyrrol-1-yl)oxybutyl]pyrrole-2,5-dione (PubChem CID 91375913) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 1-[4-(2,5-dihydroxypyrrol-1-yl)oxybutyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-(2,5-dihydroxypyrrol-1-yl)oxybutyl]pyrrole-2,5-dione
PubChem CID91375913
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name1-[4-(2,5-dihydroxypyrrol-1-yl)oxybutyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCCCOn1c(O)ccc1O
InChIInChI=1S/C12H14N2O5/c15-9-3-4-10(16)13(9)7-1-2-8-19-14-11(17)5-6-12(14)18/h3-6,17-18H,1-2,7-8H2
InChIKeyIIYBYSGMXDARBX-UHFFFAOYSA-N
XLogP0.03
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 53720774
(2,5-Dihydroxypyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 53902524
(2,5-Dihydroxypyrrol-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 54539923
1-(2,5-Dihydroxypyrrol-1-yl)pyrrole-2,5-dione
CID 57001223
(2,5-Dioxopyrrol-1-yl) 2-(2,5-dihydroxypyrrol-1-yl)propanoate
CID 53638151
N-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]prop-2-enamide
CID 53737679
1-[8-(2,5-Dihydroxypyrrol-1-yl)oxyoctyl]pyrrole-2,5-dione
CID 53838131
(2,5-Dihydroxypyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)hexanoate
CID 53866411
(2,5-Dihydroxypyrrol-1-yl) 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetate
CID 53928962
(2,5-Dihydroxypyrrol-1-yl) 2-(2,5-dioxopyrrol-1-yl)acetate
CID 53951731
2-[3-(2,5-Dihydroxypyrrol-1-yl)-2,5-dioxopyrrol-1-yl]acetic acid
CID 53955204
1-[6-(2,5-Dihydroxypyrrol-1-yl)oxyhexyl]pyrrole-2,5-dione
CID 53964846

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dihydroxypyrrol-1-yl)oxybutyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-(2,5-dihydroxypyrrol-1-yl)oxybutyl]pyrrole-2,5-dione (CID 91375913) is 1-[4-(2,5-dihydroxypyrrol-1-yl)oxybutyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-(2,5-dihydroxypyrrol-1-yl)oxybutyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-(2,5-dihydroxypyrrol-1-yl)oxybutyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1CCCCOn1c(O)ccc1O.
What is the InChIKey of 1-[4-(2,5-dihydroxypyrrol-1-yl)oxybutyl]pyrrole-2,5-dione?
The InChIKey is IIYBYSGMXDARBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c15-9-3-4-10(16)13(9)7-1-2-8-19-14-11(17)5-6-12(14)18/h3-6,17-18H,1-2,7-8H2.
What are the key properties of 1-[4-(2,5-dihydroxypyrrol-1-yl)oxybutyl]pyrrole-2,5-dione?
1-[4-(2,5-dihydroxypyrrol-1-yl)oxybutyl]pyrrole-2,5-dione has a molecular weight of 266.25 g/mol, XLogP of 0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dihydroxypyrrol-1-yl)oxybutyl]pyrrole-2,5-dione is sourced from PubChem (CID 91375913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).