2-(2-hydroxybutyl)-5-methylisoindole-1,3-dione

C13H15NO3 — CID 113492803

IUPAC2-(2-hydroxybutyl)-5-methylisoindole-1,3-dione
SMILESCCC(O)CN1C(=O)c2ccc(C)cc2C1=O
InChIInChI=1S/C13H15NO3/c1-3-9(15)7-14-12(16)10-5-4-8(2)6-11(10)13(14)17/h4-6,9,15H,3,7H2,1-2H3
InChIKeyUZKPIKRYFFPVAQ-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.36
Rot. Bonds3

About 2-(2-hydroxybutyl)-5-methylisoindole-1,3-dione

2-(2-hydroxybutyl)-5-methylisoindole-1,3-dione (PubChem CID 113492803) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-(2-hydroxybutyl)-5-methylisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-hydroxybutyl)-5-methylisoindole-1,3-dione
PubChem CID113492803
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name2-(2-hydroxybutyl)-5-methylisoindole-1,3-dione
SMILESCCC(O)CN1C(=O)c2ccc(C)cc2C1=O
InChIInChI=1S/C13H15NO3/c1-3-9(15)7-14-12(16)10-5-4-8(2)6-11(10)13(14)17/h4-6,9,15H,3,7H2,1-2H3
InChIKeyUZKPIKRYFFPVAQ-UHFFFAOYSA-N
XLogP1.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxypropyl)-5-methylisoindole-1,3-dione
CID 61208292
2-[2-(2-hydroxyethyl)pentyl]-5-methylisoindole-1,3-dione
CID 106116970
2-[2-(2,5-dimethylphenyl)-2-hydroxyethyl]isoindole-1,3-dione
CID 71494022
5-methyl-2-(2,2,2-trifluoroethyl)isoindole-1,3-dione
CID 142829685
2-[(2S)-2-hydroxy-3-(4-methylphenyl)propyl]isoindole-1,3-dione
CID 167611786
2-hexan-3-yl-5-methylisoindole-1,3-dione
CID 123821661
1-[2-hydroxy-3-(propylamino)propyl]-5-methylindole-2,3-dione
CID 43343151
3-methyl-2-(5-methyl-1,3-dioxoisoindol-2-yl)pentanoic acid
CID 43345958
5-bromo-2-(3-chloro-2-hydroxypropyl)isoindole-1,3-dione
CID 106674733
5-methyl-2-[2-(propylamino)ethyl]isoindole-1,3-dione
CID 62664853
2-[6-(1,3-dioxoisoindol-2-yl)-2,5-dihydroxyhexyl]isoindole-1,3-dione
CID 5232489
N-(2-hydroxypropyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 78855951

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxybutyl)-5-methylisoindole-1,3-dione?
The IUPAC name of 2-(2-hydroxybutyl)-5-methylisoindole-1,3-dione (CID 113492803) is 2-(2-hydroxybutyl)-5-methylisoindole-1,3-dione.
What is the SMILES notation for 2-(2-hydroxybutyl)-5-methylisoindole-1,3-dione?
The canonical SMILES for 2-(2-hydroxybutyl)-5-methylisoindole-1,3-dione is CCC(O)CN1C(=O)c2ccc(C)cc2C1=O.
What is the InChIKey of 2-(2-hydroxybutyl)-5-methylisoindole-1,3-dione?
The InChIKey is UZKPIKRYFFPVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-9(15)7-14-12(16)10-5-4-8(2)6-11(10)13(14)17/h4-6,9,15H,3,7H2,1-2H3.
What are the key properties of 2-(2-hydroxybutyl)-5-methylisoindole-1,3-dione?
2-(2-hydroxybutyl)-5-methylisoindole-1,3-dione has a molecular weight of 233.27 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxybutyl)-5-methylisoindole-1,3-dione is sourced from PubChem (CID 113492803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).