1-[3-(2,5-dioxopyrrol-1-yl)-4-hydroxybutan-2-yl]pyrrole-2,5-dione

C12H12N2O5 — CID 70910176

IUPAC1-[3-(2,5-dioxopyrrol-1-yl)-4-hydroxybutan-2-yl]pyrrole-2,5-dione
SMILESCC(C(CO)N1C(=O)C=CC1=O)N1C(=O)C=CC1=O
InChIInChI=1S/C12H12N2O5/c1-7(13-9(16)2-3-10(13)17)8(6-15)14-11(18)4-5-12(14)19/h2-5,7-8,15H,6H2,1H3
InChIKeyPBXTXSYPGBWJCE-UHFFFAOYSA-N
MW264.24 g/mol
LogP-1.41
Rot. Bonds4

About 1-[3-(2,5-dioxopyrrol-1-yl)-4-hydroxybutan-2-yl]pyrrole-2,5-dione

1-[3-(2,5-dioxopyrrol-1-yl)-4-hydroxybutan-2-yl]pyrrole-2,5-dione (PubChem CID 70910176) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is 1-[3-(2,5-dioxopyrrol-1-yl)-4-hydroxybutan-2-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[3-(2,5-dioxopyrrol-1-yl)-4-hydroxybutan-2-yl]pyrrole-2,5-dione
PubChem CID70910176
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name1-[3-(2,5-dioxopyrrol-1-yl)-4-hydroxybutan-2-yl]pyrrole-2,5-dione
SMILESCC(C(CO)N1C(=O)C=CC1=O)N1C(=O)C=CC1=O
InChIInChI=1S/C12H12N2O5/c1-7(13-9(16)2-3-10(13)17)8(6-15)14-11(18)4-5-12(14)19/h2-5,7-8,15H,6H2,1H3
InChIKeyPBXTXSYPGBWJCE-UHFFFAOYSA-N
XLogP-1.41
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 5-1.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,5-dioxopyrrol-1-yl)-4-hydroxybutan-2-yl]pyrrole-2,5-dione?
The IUPAC name of 1-[3-(2,5-dioxopyrrol-1-yl)-4-hydroxybutan-2-yl]pyrrole-2,5-dione (CID 70910176) is 1-[3-(2,5-dioxopyrrol-1-yl)-4-hydroxybutan-2-yl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[3-(2,5-dioxopyrrol-1-yl)-4-hydroxybutan-2-yl]pyrrole-2,5-dione?
The canonical SMILES for 1-[3-(2,5-dioxopyrrol-1-yl)-4-hydroxybutan-2-yl]pyrrole-2,5-dione is CC(C(CO)N1C(=O)C=CC1=O)N1C(=O)C=CC1=O.
What is the InChIKey of 1-[3-(2,5-dioxopyrrol-1-yl)-4-hydroxybutan-2-yl]pyrrole-2,5-dione?
The InChIKey is PBXTXSYPGBWJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-7(13-9(16)2-3-10(13)17)8(6-15)14-11(18)4-5-12(14)19/h2-5,7-8,15H,6H2,1H3.
What are the key properties of 1-[3-(2,5-dioxopyrrol-1-yl)-4-hydroxybutan-2-yl]pyrrole-2,5-dione?
1-[3-(2,5-dioxopyrrol-1-yl)-4-hydroxybutan-2-yl]pyrrole-2,5-dione has a molecular weight of 264.24 g/mol, XLogP of -1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-dioxopyrrol-1-yl)-4-hydroxybutan-2-yl]pyrrole-2,5-dione is sourced from PubChem (CID 70910176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).