2-(3-hydroxypropyl)-4,7-dimethylisoindole-1,3-dione

C13H15NO3 — CID 103430866

IUPAC2-(3-hydroxypropyl)-4,7-dimethylisoindole-1,3-dione
SMILESCc1ccc(C)c2c1C(=O)N(CCCO)C2=O
InChIInChI=1S/C13H15NO3/c1-8-4-5-9(2)11-10(8)12(16)14(13(11)17)6-3-7-15/h4-5,15H,3,6-7H2,1-2H3
InChIKeyAJFUDWFVLKIWCL-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.28
Rot. Bonds3

About 2-(3-hydroxypropyl)-4,7-dimethylisoindole-1,3-dione

2-(3-hydroxypropyl)-4,7-dimethylisoindole-1,3-dione (PubChem CID 103430866) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-(3-hydroxypropyl)-4,7-dimethylisoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-hydroxypropyl)-4,7-dimethylisoindole-1,3-dione
PubChem CID103430866
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name2-(3-hydroxypropyl)-4,7-dimethylisoindole-1,3-dione
SMILESCc1ccc(C)c2c1C(=O)N(CCCO)C2=O
InChIInChI=1S/C13H15NO3/c1-8-4-5-9(2)11-10(8)12(16)14(13(11)17)6-3-7-15/h4-5,15H,3,6-7H2,1-2H3
InChIKeyAJFUDWFVLKIWCL-UHFFFAOYSA-N
XLogP1.28
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 ≤ 51.28
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-[3-(2-hydroxyethoxy)propyl]-4,7-dimethylisoindole-1,3-dione
CID 106304964
2-(2-aminoethyl)-4,7-dimethylisoindole-1,3-dione
CID 103429602
2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228
2-[2-(cyclopropylamino)ethyl]-4,7-dimethylisoindole-1,3-dione
CID 103430945
2-(2-hydroxy-4,4-dimethylpentyl)-4,7-dimethylisoindole-1,3-dione
CID 107155469
2-[2-(1H-imidazol-2-yl)ethyl]-4,7-dimethylisoindole-1,3-dione
CID 103430846
4,5,7-trichloro-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(3-hydroxypropyl)isoindole-1,3-dione
CID 139072107
2-[(4-bromophenyl)methyl]-4,7-dimethylisoindole-1,3-dione
CID 103430526
1-(6-hydroxyhexyl)-7-methylindole-2,3-dione
CID 107704083
6-(3-hydroxypropyl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 61206961
1-(3-hydroxypropyl)-7-methyl-3-(methylamino)-3H-indol-2-one
CID 115002079
4,7-dimethyl-1-(4,4,4-trifluorobutyl)indole-2,3-dione
CID 115514292

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropyl)-4,7-dimethylisoindole-1,3-dione?
The IUPAC name of 2-(3-hydroxypropyl)-4,7-dimethylisoindole-1,3-dione (CID 103430866) is 2-(3-hydroxypropyl)-4,7-dimethylisoindole-1,3-dione.
What is the SMILES notation for 2-(3-hydroxypropyl)-4,7-dimethylisoindole-1,3-dione?
The canonical SMILES for 2-(3-hydroxypropyl)-4,7-dimethylisoindole-1,3-dione is Cc1ccc(C)c2c1C(=O)N(CCCO)C2=O.
What is the InChIKey of 2-(3-hydroxypropyl)-4,7-dimethylisoindole-1,3-dione?
The InChIKey is AJFUDWFVLKIWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-8-4-5-9(2)11-10(8)12(16)14(13(11)17)6-3-7-15/h4-5,15H,3,6-7H2,1-2H3.
What are the key properties of 2-(3-hydroxypropyl)-4,7-dimethylisoindole-1,3-dione?
2-(3-hydroxypropyl)-4,7-dimethylisoindole-1,3-dione has a molecular weight of 233.27 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropyl)-4,7-dimethylisoindole-1,3-dione is sourced from PubChem (CID 103430866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).