7a-(2-hydroxy-2-methylpropyl)-3aH-isoindole-1,3-dione

C12H15NO3 — CID 68538833

IUPAC7a-(2-hydroxy-2-methylpropyl)-3aH-isoindole-1,3-dione
SMILESCC(C)(O)CC12C=CC=CC1C(=O)NC2=O
InChIInChI=1S/C12H15NO3/c1-11(2,16)7-12-6-4-3-5-8(12)9(14)13-10(12)15/h3-6,8,16H,7H2,1-2H3,(H,13,14,15)
InChIKeyHQLKAMMSAYLFGX-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.53
Rot. Bonds2

About 7a-(2-hydroxy-2-methylpropyl)-3aH-isoindole-1,3-dione

7a-(2-hydroxy-2-methylpropyl)-3aH-isoindole-1,3-dione (PubChem CID 68538833) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 7a-(2-hydroxy-2-methylpropyl)-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name7a-(2-hydroxy-2-methylpropyl)-3aH-isoindole-1,3-dione
PubChem CID68538833
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name7a-(2-hydroxy-2-methylpropyl)-3aH-isoindole-1,3-dione
SMILESCC(C)(O)CC12C=CC=CC1C(=O)NC2=O
InChIInChI=1S/C12H15NO3/c1-11(2,16)7-12-6-4-3-5-8(12)9(14)13-10(12)15/h3-6,8,16H,7H2,1-2H3,(H,13,14,15)
InChIKeyHQLKAMMSAYLFGX-UHFFFAOYSA-N
XLogP0.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
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': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7a-(2-hydroxy-2-methylpropyl)-3aH-isoindole-1,3-dione?
The IUPAC name of 7a-(2-hydroxy-2-methylpropyl)-3aH-isoindole-1,3-dione (CID 68538833) is 7a-(2-hydroxy-2-methylpropyl)-3aH-isoindole-1,3-dione.
What is the SMILES notation for 7a-(2-hydroxy-2-methylpropyl)-3aH-isoindole-1,3-dione?
The canonical SMILES for 7a-(2-hydroxy-2-methylpropyl)-3aH-isoindole-1,3-dione is CC(C)(O)CC12C=CC=CC1C(=O)NC2=O.
What is the InChIKey of 7a-(2-hydroxy-2-methylpropyl)-3aH-isoindole-1,3-dione?
The InChIKey is HQLKAMMSAYLFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-11(2,16)7-12-6-4-3-5-8(12)9(14)13-10(12)15/h3-6,8,16H,7H2,1-2H3,(H,13,14,15).
What are the key properties of 7a-(2-hydroxy-2-methylpropyl)-3aH-isoindole-1,3-dione?
7a-(2-hydroxy-2-methylpropyl)-3aH-isoindole-1,3-dione has a molecular weight of 221.26 g/mol, XLogP of 0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-(2-hydroxy-2-methylpropyl)-3aH-isoindole-1,3-dione is sourced from PubChem (CID 68538833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).