2-(4-oxopentoxy)isoindole-1,3-dione

C13H13NO4 — CID 46910149

IUPAC2-(4-oxopentoxy)isoindole-1,3-dione
SMILESCC(=O)CCCON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13NO4/c1-9(15)5-4-8-18-14-12(16)10-6-2-3-7-11(10)13(14)17/h2-3,6-7H,4-5,8H2,1H3
InChIKeyFTTGLHJWTQHQCH-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.58
Rot. Bonds5

About 2-(4-oxopentoxy)isoindole-1,3-dione

2-(4-oxopentoxy)isoindole-1,3-dione (PubChem CID 46910149) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-(4-oxopentoxy)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-oxopentoxy)isoindole-1,3-dione
PubChem CID46910149
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name2-(4-oxopentoxy)isoindole-1,3-dione
SMILESCC(=O)CCCON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13NO4/c1-9(15)5-4-8-18-14-12(16)10-6-2-3-7-11(10)13(14)17/h2-3,6-7H,4-5,8H2,1H3
InChIKeyFTTGLHJWTQHQCH-UHFFFAOYSA-N
XLogP1.58
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.58
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-(5-oxo-5-phenylpentoxy)isoindole-1,3-dione
CID 76853033
2-(1,3-dioxoisoindol-2-yl)oxyethyl acetate;molecular hydrogen
CID 158595892
3-(1,3-dioxoisoindol-2-yl)oxypropyl-trimethylazanium
CID 155683089
2-[3-(propylamino)propoxy]isoindole-1,3-dione
CID 59259670
methane;2-[3-(3-methoxypropylamino)propoxy]isoindole-1,3-dione
CID 159790407
4-aminooxybutanoic acid;4-(1,3-dioxoisoindol-2-yl)oxybutanoic acid;ethyl 4-bromobutanoate;ethyl 4-(1,3-dioxoisoindol-2-yl)oxybutanoate;hydrochloride
CID 157393374
2-hept-6-enoxyisoindole-1,3-dione
CID 162768811
2-[2-(chloromethoxy)ethoxy]isoindole-1,3-dione
CID 86101763
2-[2-(2-hydroxyphenyl)ethoxy]isoindole-1,3-dione
CID 175182772
2-[2-(diethylamino)ethoxy]isoindole-1,3-dione
CID 15918162
2-aminooxyethanol;2-(2-hydroxyethoxy)isoindole-1,3-dione;hydrochloride
CID 158649274
2-[2-(4-methylpyridin-1-ium-1-yl)ethoxy]isoindole-1,3-dione
CID 5163432

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxopentoxy)isoindole-1,3-dione?
The IUPAC name of 2-(4-oxopentoxy)isoindole-1,3-dione (CID 46910149) is 2-(4-oxopentoxy)isoindole-1,3-dione.
What is the SMILES notation for 2-(4-oxopentoxy)isoindole-1,3-dione?
The canonical SMILES for 2-(4-oxopentoxy)isoindole-1,3-dione is CC(=O)CCCON1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(4-oxopentoxy)isoindole-1,3-dione?
The InChIKey is FTTGLHJWTQHQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-9(15)5-4-8-18-14-12(16)10-6-2-3-7-11(10)13(14)17/h2-3,6-7H,4-5,8H2,1H3.
What are the key properties of 2-(4-oxopentoxy)isoindole-1,3-dione?
2-(4-oxopentoxy)isoindole-1,3-dione has a molecular weight of 247.25 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxopentoxy)isoindole-1,3-dione is sourced from PubChem (CID 46910149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).