(2,5-dioxopyrrolidin-1-yl) hexanoate;pyrrole-2,5-dione

C14H18N2O6 — CID 175064476

IUPAC(2,5-dioxopyrrolidin-1-yl) hexanoate;pyrrole-2,5-dione
SMILESCCCCCC(=O)ON1C(=O)CCC1=O.O=C1C=CC(=O)N1
InChIInChI=1S/C10H15NO4.C4H3NO2/c1-2-3-4-5-10(14)15-11-8(12)6-7-9(11)13;6-3-1-2-4(7)5-3/h2-7H2,1H3;1-2H,(H,5,6,7)
InChIKeyNMSQACMPQHXSPH-UHFFFAOYSA-N
MW310.31 g/mol
LogP0.37
Rot. Bonds5

About (2,5-dioxopyrrolidin-1-yl) hexanoate;pyrrole-2,5-dione

(2,5-dioxopyrrolidin-1-yl) hexanoate;pyrrole-2,5-dione (PubChem CID 175064476) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) hexanoate;pyrrole-2,5-dione.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) hexanoate;pyrrole-2,5-dione
PubChem CID175064476
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Name(2,5-dioxopyrrolidin-1-yl) hexanoate;pyrrole-2,5-dione
SMILESCCCCCC(=O)ON1C(=O)CCC1=O.O=C1C=CC(=O)N1
InChIInChI=1S/C10H15NO4.C4H3NO2/c1-2-3-4-5-10(14)15-11-8(12)6-7-9(11)13;6-3-1-2-4(7)5-3/h2-7H2,1H3;1-2H,(H,5,6,7)
InChIKeyNMSQACMPQHXSPH-UHFFFAOYSA-N
XLogP0.37
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-Succinimidyl 6-(3-Maleimidopropionamido) Hexanoate
CID 4170355
N-(6-((2,5-Dioxopyrrolidin-1-yl)oxy)-6-oxohexyl)prop-2-enamide
CID 2762590
6-[N-(6-Maleimidocaproyl)]caproic acid nhs
CID 56650501
(2,5-Dioxopyrrolidin-1-yl) hexanoate;pyrrol-1-ide-2,5-dione;yttrium
CID 60003063
(2,5-Dioxopyrrolidin-1-yl) acetate;pyrrole-2,5-dione
CID 87683063
(2,5-Dioxopyrrolidin-1-yl) 6-[6-(2,5-dioxopyrrol-1-yl)hexylamino]hexanoate
CID 90047445
(2,5-Dioxopyrrolidin-1-yl) propanoate;pyrrole-2,5-dione
CID 118571190
1-O-(2,5-dioxopyrrolidin-1-yl) 6-O-(2,5-dioxopyrrol-1-yl) hexanedioate
CID 122596975
6-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(5-oxo-2H-pyrrol-1-yl) hexanedioate
CID 139457970
(2,5-Dioxopyrrolidin-1-yl) butanoate;pyrrole-2,5-dione
CID 139513214
(2,5-Dioxopyrrolidin-1-yl) 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate;molecular hydrogen
CID 143747921
(2,5-Dioxopyrrolidin-1-yl) 2-methylpentanoate;pyrrole-2,5-dione
CID 143979128

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) hexanoate;pyrrole-2,5-dione?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) hexanoate;pyrrole-2,5-dione (CID 175064476) is (2,5-dioxopyrrolidin-1-yl) hexanoate;pyrrole-2,5-dione.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) hexanoate;pyrrole-2,5-dione?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) hexanoate;pyrrole-2,5-dione is CCCCCC(=O)ON1C(=O)CCC1=O.O=C1C=CC(=O)N1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) hexanoate;pyrrole-2,5-dione?
The InChIKey is NMSQACMPQHXSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4.C4H3NO2/c1-2-3-4-5-10(14)15-11-8(12)6-7-9(11)13;6-3-1-2-4(7)5-3/h2-7H2,1H3;1-2H,(H,5,6,7).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) hexanoate;pyrrole-2,5-dione?
(2,5-dioxopyrrolidin-1-yl) hexanoate;pyrrole-2,5-dione has a molecular weight of 310.31 g/mol, XLogP of 0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) hexanoate;pyrrole-2,5-dione is sourced from PubChem (CID 175064476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).