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

C12H14N2O5 — CID 54087634

IUPAC1-[4-(2,5-dihydroxypyrrol-1-yl)oxybutan-2-yl]pyrrole-2,5-dione
SMILESCC(CCOn1c(O)ccc1O)N1C(=O)C=CC1=O
InChIInChI=1S/C12H14N2O5/c1-8(13-9(15)2-3-10(13)16)6-7-19-14-11(17)4-5-12(14)18/h2-5,8,17-18H,6-7H2,1H3
InChIKeyMRPCPWQDDDQIEJ-UHFFFAOYSA-N
MW266.25 g/mol
LogP0.03
Rot. Bonds5

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

1-[4-(2,5-dihydroxypyrrol-1-yl)oxybutan-2-yl]pyrrole-2,5-dione (PubChem CID 54087634) 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)oxybutan-2-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-(2,5-dihydroxypyrrol-1-yl)oxybutan-2-yl]pyrrole-2,5-dione
PubChem CID54087634
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name1-[4-(2,5-dihydroxypyrrol-1-yl)oxybutan-2-yl]pyrrole-2,5-dione
SMILESCC(CCOn1c(O)ccc1O)N1C(=O)C=CC1=O
InChIInChI=1S/C12H14N2O5/c1-8(13-9(15)2-3-10(13)16)6-7-19-14-11(17)4-5-12(14)18/h2-5,8,17-18H,6-7H2,1H3
InChIKeyMRPCPWQDDDQIEJ-UHFFFAOYSA-N
XLogP0.03
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
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': '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
(2,5-Dioxopyrrol-1-yl) 2-(2,5-dihydroxypyrrol-1-yl)propanoate
CID 53638151
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-(2,5-dioxopyrrol-1-yl)acetate
CID 53951731
1-[6-(2,5-Dihydroxypyrrol-1-yl)oxyhexyl]pyrrole-2,5-dione
CID 53964846
[3-(2,5-Dihydroxypyrrol-1-yl)-2,5-dioxopyrrol-1-yl] propanoate
CID 53965124
2-(2,5-Dihydroxypyrrol-1-yl)-3-(2,5-dioxopyrrol-1-yl)propanoic acid
CID 53967311
3-[[3-(2,5-Dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-(2-iodoacetyl)amino]propanoic acid
CID 54253044
(2,5-dihydroxypyrrol-1-yl) (2S)-2-(2,5-dioxopyrrol-1-yl)propanoate
CID 54288084

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dihydroxypyrrol-1-yl)oxybutan-2-yl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-(2,5-dihydroxypyrrol-1-yl)oxybutan-2-yl]pyrrole-2,5-dione (CID 54087634) is 1-[4-(2,5-dihydroxypyrrol-1-yl)oxybutan-2-yl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-(2,5-dihydroxypyrrol-1-yl)oxybutan-2-yl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-(2,5-dihydroxypyrrol-1-yl)oxybutan-2-yl]pyrrole-2,5-dione is CC(CCOn1c(O)ccc1O)N1C(=O)C=CC1=O.
What is the InChIKey of 1-[4-(2,5-dihydroxypyrrol-1-yl)oxybutan-2-yl]pyrrole-2,5-dione?
The InChIKey is MRPCPWQDDDQIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-8(13-9(15)2-3-10(13)16)6-7-19-14-11(17)4-5-12(14)18/h2-5,8,17-18H,6-7H2,1H3.
What are the key properties of 1-[4-(2,5-dihydroxypyrrol-1-yl)oxybutan-2-yl]pyrrole-2,5-dione?
1-[4-(2,5-dihydroxypyrrol-1-yl)oxybutan-2-yl]pyrrole-2,5-dione has a molecular weight of 266.25 g/mol, XLogP of 0.03, 5 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)oxybutan-2-yl]pyrrole-2,5-dione is sourced from PubChem (CID 54087634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).