7a-(4-hydroxybutyl)-3aH-isoindole-1,3-dione

C12H15NO3 — CID 67646687

IUPAC7a-(4-hydroxybutyl)-3aH-isoindole-1,3-dione
SMILESO=C1NC(=O)C2(CCCCO)C=CC=CC12
InChIInChI=1S/C12H15NO3/c14-8-4-3-7-12-6-2-1-5-9(12)10(15)13-11(12)16/h1-2,5-6,9,14H,3-4,7-8H2,(H,13,15,16)
InChIKeyAWYLNBYNUQGURT-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.53
Rot. Bonds4

About 7a-(4-hydroxybutyl)-3aH-isoindole-1,3-dione

7a-(4-hydroxybutyl)-3aH-isoindole-1,3-dione (PubChem CID 67646687) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 7a-(4-hydroxybutyl)-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name7a-(4-hydroxybutyl)-3aH-isoindole-1,3-dione
PubChem CID67646687
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name7a-(4-hydroxybutyl)-3aH-isoindole-1,3-dione
SMILESO=C1NC(=O)C2(CCCCO)C=CC=CC12
InChIInChI=1S/C12H15NO3/c14-8-4-3-7-12-6-2-1-5-9(12)10(15)13-11(12)16/h1-2,5-6,9,14H,3-4,7-8H2,(H,13,15,16)
InChIKeyAWYLNBYNUQGURT-UHFFFAOYSA-N
XLogP0.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.53
H-Bond Donors ≤ 52
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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Related Compounds

7a-(2-hydroxyethyl)-4,5-dihydro-3aH-isoindole-1,3-dione
CID 17802164
1-(3,3-Dimethyl-5-hydroxypentyl)phthalimide
CID 21190285
7a-(4-hydroxycyclohexyl)-3aH-isoindole-1,3-dione
CID 22611596
7a-(4-hydroxybutyl)-3aH-isoindole-1,3-dione;7a-(3-hydroxypropyl)-3aH-isoindole-1,3-dione
CID 67646685
7a-(3-hydroxypropyl)-3aH-isoindole-1,3-dione
CID 67646686
4-(2-Hydroxyethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 69632058
4-(1,3-dioxo-7aH-isoindol-3a-yl)butanoic acid
CID 89784371
7a-(3-hydroxypropyl)-4,5-dihydro-3aH-isoindole-1,3-dione
CID 141055001

Frequently Asked Questions

What is the IUPAC name of 7a-(4-hydroxybutyl)-3aH-isoindole-1,3-dione?
The IUPAC name of 7a-(4-hydroxybutyl)-3aH-isoindole-1,3-dione (CID 67646687) is 7a-(4-hydroxybutyl)-3aH-isoindole-1,3-dione.
What is the SMILES notation for 7a-(4-hydroxybutyl)-3aH-isoindole-1,3-dione?
The canonical SMILES for 7a-(4-hydroxybutyl)-3aH-isoindole-1,3-dione is O=C1NC(=O)C2(CCCCO)C=CC=CC12.
What is the InChIKey of 7a-(4-hydroxybutyl)-3aH-isoindole-1,3-dione?
The InChIKey is AWYLNBYNUQGURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c14-8-4-3-7-12-6-2-1-5-9(12)10(15)13-11(12)16/h1-2,5-6,9,14H,3-4,7-8H2,(H,13,15,16).
What are the key properties of 7a-(4-hydroxybutyl)-3aH-isoindole-1,3-dione?
7a-(4-hydroxybutyl)-3aH-isoindole-1,3-dione has a molecular weight of 221.26 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-(4-hydroxybutyl)-3aH-isoindole-1,3-dione is sourced from PubChem (CID 67646687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).