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

C14H16N2O6 — CID 19026030

IUPAC1-[6-(3-hydroxy-2,5-dioxopyrrolidin-3-yl)-6-oxohexyl]pyrrole-2,5-dione
SMILESO=C1CC(O)(C(=O)CCCCCN2C(=O)C=CC2=O)C(=O)N1
InChIInChI=1S/C14H16N2O6/c17-9(14(22)8-10(18)15-13(14)21)4-2-1-3-7-16-11(19)5-6-12(16)20/h5-6,22H,1-4,7-8H2,(H,15,18,21)
InChIKeyROWBDNIUIKVXFF-UHFFFAOYSA-N
MW308.29 g/mol
LogP-1.18
Rot. Bonds7

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

1-[6-(3-hydroxy-2,5-dioxopyrrolidin-3-yl)-6-oxohexyl]pyrrole-2,5-dione (PubChem CID 19026030) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is 1-[6-(3-hydroxy-2,5-dioxopyrrolidin-3-yl)-6-oxohexyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[6-(3-hydroxy-2,5-dioxopyrrolidin-3-yl)-6-oxohexyl]pyrrole-2,5-dione
PubChem CID19026030
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Name1-[6-(3-hydroxy-2,5-dioxopyrrolidin-3-yl)-6-oxohexyl]pyrrole-2,5-dione
SMILESO=C1CC(O)(C(=O)CCCCCN2C(=O)C=CC2=O)C(=O)N1
InChIInChI=1S/C14H16N2O6/c17-9(14(22)8-10(18)15-13(14)21)4-2-1-3-7-16-11(19)5-6-12(16)20/h5-6,22H,1-4,7-8H2,(H,15,18,21)
InChIKeyROWBDNIUIKVXFF-UHFFFAOYSA-N
XLogP-1.18
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 5-1.18
H-Bond Donors ≤ 52
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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

6-(2,5-dioxopyrrol-1-yl)hexanoic acid;pyrrolidine-2,5-dione
CID 155715117
13-(2,5-dioxopyrrol-1-yl)tridecanoic acid
CID 71336496
6-(2,5-dioxopyrrol-1-yl)hexanoic acid;hydrochloride
CID 24763401
10-(2,5-dioxopyrrol-1-yl)decanamide
CID 134211555
1-(7-amino-6-oxoheptyl)pyrrole-2,5-dione
CID 58173868
1-(12-amino-11-oxododecyl)pyrrole-2,5-dione
CID 58173871
CID 170745532
CID 170745532
ethane;1-(6-oxoheptyl)pyrrole-2,5-dione
CID 145323318
ethene;1-(6-oxoheptyl)pyrrole-2,5-dione
CID 144940769
1-(10-hydroxydecyl)pyrrole-2,5-dione
CID 68660027
(3-ethyloxetan-3-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 23590122
4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]butyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 22084354

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-hydroxy-2,5-dioxopyrrolidin-3-yl)-6-oxohexyl]pyrrole-2,5-dione?
The IUPAC name of 1-[6-(3-hydroxy-2,5-dioxopyrrolidin-3-yl)-6-oxohexyl]pyrrole-2,5-dione (CID 19026030) is 1-[6-(3-hydroxy-2,5-dioxopyrrolidin-3-yl)-6-oxohexyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[6-(3-hydroxy-2,5-dioxopyrrolidin-3-yl)-6-oxohexyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[6-(3-hydroxy-2,5-dioxopyrrolidin-3-yl)-6-oxohexyl]pyrrole-2,5-dione is O=C1CC(O)(C(=O)CCCCCN2C(=O)C=CC2=O)C(=O)N1.
What is the InChIKey of 1-[6-(3-hydroxy-2,5-dioxopyrrolidin-3-yl)-6-oxohexyl]pyrrole-2,5-dione?
The InChIKey is ROWBDNIUIKVXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6/c17-9(14(22)8-10(18)15-13(14)21)4-2-1-3-7-16-11(19)5-6-12(16)20/h5-6,22H,1-4,7-8H2,(H,15,18,21).
What are the key properties of 1-[6-(3-hydroxy-2,5-dioxopyrrolidin-3-yl)-6-oxohexyl]pyrrole-2,5-dione?
1-[6-(3-hydroxy-2,5-dioxopyrrolidin-3-yl)-6-oxohexyl]pyrrole-2,5-dione has a molecular weight of 308.29 g/mol, XLogP of -1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-hydroxy-2,5-dioxopyrrolidin-3-yl)-6-oxohexyl]pyrrole-2,5-dione is sourced from PubChem (CID 19026030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).