1-[6-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-6-oxohexyl]pyrrole-2,5-dione

C14H16N2O6 — CID 22629903

IUPAC1-[6-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-6-oxohexyl]pyrrole-2,5-dione
SMILESO=C(CCCCCN1C(=O)C=CC1=O)C1CC(=O)N(O)C1=O
InChIInChI=1S/C14H16N2O6/c17-10(9-8-13(20)16(22)14(9)21)4-2-1-3-7-15-11(18)5-6-12(15)19/h5-6,9,22H,1-4,7-8H2
InChIKeyLYLMANSTAHZWBY-UHFFFAOYSA-N
MW308.29 g/mol
LogP-0.19
Rot. Bonds7

About 1-[6-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-6-oxohexyl]pyrrole-2,5-dione

1-[6-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-6-oxohexyl]pyrrole-2,5-dione (PubChem CID 22629903) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is 1-[6-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-6-oxohexyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[6-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-6-oxohexyl]pyrrole-2,5-dione
PubChem CID22629903
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Name1-[6-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-6-oxohexyl]pyrrole-2,5-dione
SMILESO=C(CCCCCN1C(=O)C=CC1=O)C1CC(=O)N(O)C1=O
InChIInChI=1S/C14H16N2O6/c17-10(9-8-13(20)16(22)14(9)21)4-2-1-3-7-15-11(18)5-6-12(15)19/h5-6,9,22H,1-4,7-8H2
InChIKeyLYLMANSTAHZWBY-UHFFFAOYSA-N
XLogP-0.19
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-6-oxohexyl]pyrrole-2,5-dione?
The IUPAC name of 1-[6-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-6-oxohexyl]pyrrole-2,5-dione (CID 22629903) is 1-[6-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-6-oxohexyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[6-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-6-oxohexyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[6-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-6-oxohexyl]pyrrole-2,5-dione is O=C(CCCCCN1C(=O)C=CC1=O)C1CC(=O)N(O)C1=O.
What is the InChIKey of 1-[6-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-6-oxohexyl]pyrrole-2,5-dione?
The InChIKey is LYLMANSTAHZWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6/c17-10(9-8-13(20)16(22)14(9)21)4-2-1-3-7-15-11(18)5-6-12(15)19/h5-6,9,22H,1-4,7-8H2.
What are the key properties of 1-[6-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-6-oxohexyl]pyrrole-2,5-dione?
1-[6-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-6-oxohexyl]pyrrole-2,5-dione has a molecular weight of 308.29 g/mol, XLogP of -0.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-6-oxohexyl]pyrrole-2,5-dione is sourced from PubChem (CID 22629903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).