2-(1-hydroxy-2-methylpropan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C12H17NO3 — CID 61208878

IUPAC2-(1-hydroxy-2-methylpropan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)(CO)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C12H17NO3/c1-12(2,7-14)13-10(15)8-5-3-4-6-9(8)11(13)16/h3-4,8-9,14H,5-7H2,1-2H3
InChIKeyLYRDWLIWAGUQGF-UHFFFAOYSA-N
MW223.27 g/mol
LogP0.71
Rot. Bonds2

About 2-(1-hydroxy-2-methylpropan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-(1-hydroxy-2-methylpropan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 61208878) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-(1-hydroxy-2-methylpropan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(1-hydroxy-2-methylpropan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID61208878
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-(1-hydroxy-2-methylpropan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)(CO)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C12H17NO3/c1-12(2,7-14)13-10(15)8-5-3-4-6-9(8)11(13)16/h3-4,8-9,14H,5-7H2,1-2H3
InChIKeyLYRDWLIWAGUQGF-UHFFFAOYSA-N
XLogP0.71
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-2-methylpropan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(1-hydroxy-2-methylpropan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 61208878) is 2-(1-hydroxy-2-methylpropan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(1-hydroxy-2-methylpropan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(1-hydroxy-2-methylpropan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC(C)(CO)N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-(1-hydroxy-2-methylpropan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is LYRDWLIWAGUQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-12(2,7-14)13-10(15)8-5-3-4-6-9(8)11(13)16/h3-4,8-9,14H,5-7H2,1-2H3.
What are the key properties of 2-(1-hydroxy-2-methylpropan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(1-hydroxy-2-methylpropan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 223.27 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-2-methylpropan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 61208878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).