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

C12H13NO3 — CID 11117528

IUPAC2-(4-hydroxybutyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCO
InChIInChI=1S/C12H13NO3/c14-8-4-3-7-13-11(15)9-5-1-2-6-10(9)12(13)16/h1-2,5-6,14H,3-4,7-8H2
InChIKeyFWNCNQDIENYPDJ-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.06
Rot. Bonds4

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

2-(4-hydroxybutyl)isoindole-1,3-dione (PubChem CID 11117528) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-(4-hydroxybutyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-hydroxybutyl)isoindole-1,3-dione
PubChem CID11117528
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2-(4-hydroxybutyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCO
InChIInChI=1S/C12H13NO3/c14-8-4-3-7-13-11(15)9-5-1-2-6-10(9)12(13)16/h1-2,5-6,14H,3-4,7-8H2
InChIKeyFWNCNQDIENYPDJ-UHFFFAOYSA-N
XLogP1.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybutyl)isoindole-1,3-dione?
The IUPAC name of 2-(4-hydroxybutyl)isoindole-1,3-dione (CID 11117528) is 2-(4-hydroxybutyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(4-hydroxybutyl)isoindole-1,3-dione?
The canonical SMILES for 2-(4-hydroxybutyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCO.
What is the InChIKey of 2-(4-hydroxybutyl)isoindole-1,3-dione?
The InChIKey is FWNCNQDIENYPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c14-8-4-3-7-13-11(15)9-5-1-2-6-10(9)12(13)16/h1-2,5-6,14H,3-4,7-8H2.
What are the key properties of 2-(4-hydroxybutyl)isoindole-1,3-dione?
2-(4-hydroxybutyl)isoindole-1,3-dione has a molecular weight of 219.24 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybutyl)isoindole-1,3-dione is sourced from PubChem (CID 11117528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).