2-[4-(2-oxo-1,3-oxazinan-3-yl)butyl]isoindole-1,3-dione

C16H18N2O4 — CID 520058

IUPAC2-[4-(2-oxo-1,3-oxazinan-3-yl)butyl]isoindole-1,3-dione
SMILESO=C1OCCCN1CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H18N2O4/c19-14-12-6-1-2-7-13(12)15(20)18(14)10-4-3-8-17-9-5-11-22-16(17)21/h1-2,6-7H,3-5,8-11H2
InChIKeyUBZSPJWURXPKGF-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.91
Rot. Bonds5

About 2-[4-(2-oxo-1,3-oxazinan-3-yl)butyl]isoindole-1,3-dione

2-[4-(2-oxo-1,3-oxazinan-3-yl)butyl]isoindole-1,3-dione (PubChem CID 520058) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-[4-(2-oxo-1,3-oxazinan-3-yl)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(2-oxo-1,3-oxazinan-3-yl)butyl]isoindole-1,3-dione
PubChem CID520058
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name2-[4-(2-oxo-1,3-oxazinan-3-yl)butyl]isoindole-1,3-dione
SMILESO=C1OCCCN1CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H18N2O4/c19-14-12-6-1-2-7-13(12)15(20)18(14)10-4-3-8-17-9-5-11-22-16(17)21/h1-2,6-7H,3-5,8-11H2
InChIKeyUBZSPJWURXPKGF-UHFFFAOYSA-N
XLogP1.91
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(12-morpholin-4-yldodecyl)isoindole-1,3-dione
CID 56974133
3-(3-aminopropyl)-1,3-oxazinan-2-one
CID 62269865
2-(3-pyrrolidin-1-ylpropyl)isoindole-1,3-dione
CID 12612173
2-[4-(1,3-dihydroisoindol-2-yl)butyl]isoindole-1,3-dione
CID 127052466
2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butyl]isoindole-1,3-dione
CID 39965278
N-methyl-3-(2-oxo-1,3-oxazinan-3-yl)-N-phenylpropanamide
CID 110856938
2-[4-(oxiran-2-yl)butyl]isoindole-1,3-dione
CID 15410507
2-(6-morpholin-4-yl-6-oxohexyl)isoindole-1,3-dione
CID 3620620
2-(4-oxo-4-piperidin-1-ylbutyl)isoindole-1,3-dione
CID 802386
tetrakis[4-(1,3-dioxoisoindol-2-yl)butyl]azanium
CID 10056713
CID 88976080
CID 88976080

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-oxo-1,3-oxazinan-3-yl)butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(2-oxo-1,3-oxazinan-3-yl)butyl]isoindole-1,3-dione (CID 520058) is 2-[4-(2-oxo-1,3-oxazinan-3-yl)butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(2-oxo-1,3-oxazinan-3-yl)butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(2-oxo-1,3-oxazinan-3-yl)butyl]isoindole-1,3-dione is O=C1OCCCN1CCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[4-(2-oxo-1,3-oxazinan-3-yl)butyl]isoindole-1,3-dione?
The InChIKey is UBZSPJWURXPKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c19-14-12-6-1-2-7-13(12)15(20)18(14)10-4-3-8-17-9-5-11-22-16(17)21/h1-2,6-7H,3-5,8-11H2.
What are the key properties of 2-[4-(2-oxo-1,3-oxazinan-3-yl)butyl]isoindole-1,3-dione?
2-[4-(2-oxo-1,3-oxazinan-3-yl)butyl]isoindole-1,3-dione has a molecular weight of 302.33 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-oxo-1,3-oxazinan-3-yl)butyl]isoindole-1,3-dione is sourced from PubChem (CID 520058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).