4-amino-2-pentan-2-ylisoindole-1,3-dione

C13H16N2O2 — CID 22492374

IUPAC4-amino-2-pentan-2-ylisoindole-1,3-dione
SMILESCCCC(C)N1C(=O)c2cccc(N)c2C1=O
InChIInChI=1S/C13H16N2O2/c1-3-5-8(2)15-12(16)9-6-4-7-10(14)11(9)13(15)17/h4,6-8H,3,5,14H2,1-2H3
InChIKeyIKANONREKKJBHD-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.05
Rot. Bonds3

About 4-amino-2-pentan-2-ylisoindole-1,3-dione

4-amino-2-pentan-2-ylisoindole-1,3-dione (PubChem CID 22492374) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 4-amino-2-pentan-2-ylisoindole-1,3-dione.

Molecular Properties

Compound Name4-amino-2-pentan-2-ylisoindole-1,3-dione
PubChem CID22492374
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name4-amino-2-pentan-2-ylisoindole-1,3-dione
SMILESCCCC(C)N1C(=O)c2cccc(N)c2C1=O
InChIInChI=1S/C13H16N2O2/c1-3-5-8(2)15-12(16)9-6-4-7-10(14)11(9)13(15)17/h4,6-8H,3,5,14H2,1-2H3
InChIKeyIKANONREKKJBHD-UHFFFAOYSA-N
XLogP2.05
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-amino-2-pentan-2-ylisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-pentan-2-ylisoindole-1,3-dione?
The IUPAC name of 4-amino-2-pentan-2-ylisoindole-1,3-dione (CID 22492374) is 4-amino-2-pentan-2-ylisoindole-1,3-dione.
What is the SMILES notation for 4-amino-2-pentan-2-ylisoindole-1,3-dione?
The canonical SMILES for 4-amino-2-pentan-2-ylisoindole-1,3-dione is CCCC(C)N1C(=O)c2cccc(N)c2C1=O.
What is the InChIKey of 4-amino-2-pentan-2-ylisoindole-1,3-dione?
The InChIKey is IKANONREKKJBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-3-5-8(2)15-12(16)9-6-4-7-10(14)11(9)13(15)17/h4,6-8H,3,5,14H2,1-2H3.
What are the key properties of 4-amino-2-pentan-2-ylisoindole-1,3-dione?
4-amino-2-pentan-2-ylisoindole-1,3-dione has a molecular weight of 232.28 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-pentan-2-ylisoindole-1,3-dione is sourced from PubChem (CID 22492374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).