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

C12H12N2O6 — CID 139814524

IUPAC1-[(3S)-4-(2,5-dioxopyrrol-1-yl)-2,3-dihydroxybutyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CC(O)[C@@H](O)CN1C(=O)C=CC1=O
InChIInChI=1S/C12H12N2O6/c15-7(5-13-9(17)1-2-10(13)18)8(16)6-14-11(19)3-4-12(14)20/h1-4,7-8,15-16H,5-6H2/t7-,8?/m0/s1
InChIKeyVNJBTKQBKFMEHH-JAMMHHFISA-N
MW280.24 g/mol
LogP-2.44
Rot. Bonds5

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

1-[(3S)-4-(2,5-dioxopyrrol-1-yl)-2,3-dihydroxybutyl]pyrrole-2,5-dione (PubChem CID 139814524) has the molecular formula C12H12N2O6 and a molecular weight of 280.24 g/mol. Its IUPAC name is 1-[(3S)-4-(2,5-dioxopyrrol-1-yl)-2,3-dihydroxybutyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(3S)-4-(2,5-dioxopyrrol-1-yl)-2,3-dihydroxybutyl]pyrrole-2,5-dione
PubChem CID139814524
Molecular FormulaC12H12N2O6
Molecular Weight280.24 g/mol
Exact Mass280.07
IUPAC Name1-[(3S)-4-(2,5-dioxopyrrol-1-yl)-2,3-dihydroxybutyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CC(O)[C@@H](O)CN1C(=O)C=CC1=O
InChIInChI=1S/C12H12N2O6/c15-7(5-13-9(17)1-2-10(13)18)8(16)6-14-11(19)3-4-12(14)20/h1-4,7-8,15-16H,5-6H2/t7-,8?/m0/s1
InChIKeyVNJBTKQBKFMEHH-JAMMHHFISA-N
XLogP-2.44
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 5-2.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(3S)-4-(2,5-dioxopyrrol-1-yl)-2,3-dihydroxybutyl]pyrrole-2,5-dione?
The IUPAC name of 1-[(3S)-4-(2,5-dioxopyrrol-1-yl)-2,3-dihydroxybutyl]pyrrole-2,5-dione (CID 139814524) is 1-[(3S)-4-(2,5-dioxopyrrol-1-yl)-2,3-dihydroxybutyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[(3S)-4-(2,5-dioxopyrrol-1-yl)-2,3-dihydroxybutyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[(3S)-4-(2,5-dioxopyrrol-1-yl)-2,3-dihydroxybutyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1CC(O)[C@@H](O)CN1C(=O)C=CC1=O.
What is the InChIKey of 1-[(3S)-4-(2,5-dioxopyrrol-1-yl)-2,3-dihydroxybutyl]pyrrole-2,5-dione?
The InChIKey is VNJBTKQBKFMEHH-JAMMHHFISA-N. The full InChI is InChI=1S/C12H12N2O6/c15-7(5-13-9(17)1-2-10(13)18)8(16)6-14-11(19)3-4-12(14)20/h1-4,7-8,15-16H,5-6H2/t7-,8?/m0/s1.
What are the key properties of 1-[(3S)-4-(2,5-dioxopyrrol-1-yl)-2,3-dihydroxybutyl]pyrrole-2,5-dione?
1-[(3S)-4-(2,5-dioxopyrrol-1-yl)-2,3-dihydroxybutyl]pyrrole-2,5-dione has a molecular weight of 280.24 g/mol, XLogP of -2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-(2,5-dioxopyrrol-1-yl)-2,3-dihydroxybutyl]pyrrole-2,5-dione is sourced from PubChem (CID 139814524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).