4,7-di(propan-2-yl)isoindole-1,3-dione

C14H17NO2 — CID 152870572

IUPAC4,7-di(propan-2-yl)isoindole-1,3-dione
SMILESCC(C)c1ccc(C(C)C)c2c1C(=O)NC2=O
InChIInChI=1S/C14H17NO2/c1-7(2)9-5-6-10(8(3)4)12-11(9)13(16)15-14(12)17/h5-8H,1-4H3,(H,15,16,17)
InChIKeyTZHZKRWRECIASE-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.82
Rot. Bonds2

About 4,7-di(propan-2-yl)isoindole-1,3-dione

4,7-di(propan-2-yl)isoindole-1,3-dione (PubChem CID 152870572) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 4,7-di(propan-2-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4,7-di(propan-2-yl)isoindole-1,3-dione
PubChem CID152870572
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name4,7-di(propan-2-yl)isoindole-1,3-dione
SMILESCC(C)c1ccc(C(C)C)c2c1C(=O)NC2=O
InChIInChI=1S/C14H17NO2/c1-7(2)9-5-6-10(8(3)4)12-11(9)13(16)15-14(12)17/h5-8H,1-4H3,(H,15,16,17)
InChIKeyTZHZKRWRECIASE-UHFFFAOYSA-N
XLogP2.82
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7-di(propan-2-yl)isoindole-1,3-dione?
The IUPAC name of 4,7-di(propan-2-yl)isoindole-1,3-dione (CID 152870572) is 4,7-di(propan-2-yl)isoindole-1,3-dione.
What is the SMILES notation for 4,7-di(propan-2-yl)isoindole-1,3-dione?
The canonical SMILES for 4,7-di(propan-2-yl)isoindole-1,3-dione is CC(C)c1ccc(C(C)C)c2c1C(=O)NC2=O.
What is the InChIKey of 4,7-di(propan-2-yl)isoindole-1,3-dione?
The InChIKey is TZHZKRWRECIASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-7(2)9-5-6-10(8(3)4)12-11(9)13(16)15-14(12)17/h5-8H,1-4H3,(H,15,16,17).
What are the key properties of 4,7-di(propan-2-yl)isoindole-1,3-dione?
4,7-di(propan-2-yl)isoindole-1,3-dione has a molecular weight of 231.29 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-di(propan-2-yl)isoindole-1,3-dione is sourced from PubChem (CID 152870572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).