7a-(3-hydroxypropyl)-3aH-isoindole-1,3-dione

C11H13NO3 — CID 67646686

IUPAC7a-(3-hydroxypropyl)-3aH-isoindole-1,3-dione
SMILESO=C1NC(=O)C2(CCCO)C=CC=CC12
InChIInChI=1S/C11H13NO3/c13-7-3-6-11-5-2-1-4-8(11)9(14)12-10(11)15/h1-2,4-5,8,13H,3,6-7H2,(H,12,14,15)
InChIKeyROUYBRVMITTYPY-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.14
Rot. Bonds3

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

7a-(3-hydroxypropyl)-3aH-isoindole-1,3-dione (PubChem CID 67646686) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 7a-(3-hydroxypropyl)-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name7a-(3-hydroxypropyl)-3aH-isoindole-1,3-dione
PubChem CID67646686
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name7a-(3-hydroxypropyl)-3aH-isoindole-1,3-dione
SMILESO=C1NC(=O)C2(CCCO)C=CC=CC12
InChIInChI=1S/C11H13NO3/c13-7-3-6-11-5-2-1-4-8(11)9(14)12-10(11)15/h1-2,4-5,8,13H,3,6-7H2,(H,12,14,15)
InChIKeyROUYBRVMITTYPY-UHFFFAOYSA-N
XLogP0.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Hydroxymethyltetrahydrophthalimide
CID 3029012
7-(Hydroxymethyl)-4,5-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 313858
7a-(2-hydroxyethyl)-4,5-dihydro-3aH-isoindole-1,3-dione
CID 17802164
1-(3,3-Dimethyl-5-hydroxypentyl)phthalimide
CID 21190285
2-(2-Hydroxyethyl)phthalimide
CID 22113084
7a-(4-hydroxybutyl)-3aH-isoindole-1,3-dione;7a-(3-hydroxypropyl)-3aH-isoindole-1,3-dione
CID 67646685
7a-(4-hydroxybutyl)-3aH-isoindole-1,3-dione
CID 67646687
4-(1-Hydroxyethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 67894283
2-(2-Hydroxyisobutyl)-Phthalimide
CID 68538833
4-(2-Hydroxyethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 69632058
7a-[(2-methyloxiran-2-yl)methyl]-3aH-isoindole-1,3-dione
CID 87852553
7a-(3-hydroxypropyl)-4,5-dihydro-3aH-isoindole-1,3-dione
CID 141055001

Frequently Asked Questions

What is the IUPAC name of 7a-(3-hydroxypropyl)-3aH-isoindole-1,3-dione?
The IUPAC name of 7a-(3-hydroxypropyl)-3aH-isoindole-1,3-dione (CID 67646686) is 7a-(3-hydroxypropyl)-3aH-isoindole-1,3-dione.
What is the SMILES notation for 7a-(3-hydroxypropyl)-3aH-isoindole-1,3-dione?
The canonical SMILES for 7a-(3-hydroxypropyl)-3aH-isoindole-1,3-dione is O=C1NC(=O)C2(CCCO)C=CC=CC12.
What is the InChIKey of 7a-(3-hydroxypropyl)-3aH-isoindole-1,3-dione?
The InChIKey is ROUYBRVMITTYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c13-7-3-6-11-5-2-1-4-8(11)9(14)12-10(11)15/h1-2,4-5,8,13H,3,6-7H2,(H,12,14,15).
What are the key properties of 7a-(3-hydroxypropyl)-3aH-isoindole-1,3-dione?
7a-(3-hydroxypropyl)-3aH-isoindole-1,3-dione has a molecular weight of 207.23 g/mol, XLogP of 0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-(3-hydroxypropyl)-3aH-isoindole-1,3-dione is sourced from PubChem (CID 67646686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).