4-bromo-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-fluoro-2-propan-2-yl-3H-isoindol-1-one;7-fluoro-2-propan-2-yl-3H-isoindol-1-one;tris(5-methyl-2-propan-2-yl-3H-isoindol-1-one);tris(6-methyl-2-propan-2-yl-3H-isoindol-1-one);1-oxo-2-propan-2-yl-3H-isoindole-4-carbonitrile;3-oxo-2-propan-2-yl-1H-isoindole-4-carbonitrile;2-propan-2-yl-3H-isoindol-1-one

C155H180BrF2N15O13 — CID 158631438

About 4-bromo-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-fluoro-2-propan-2-yl-3H-isoindol-1-one;7-fluoro-2-propan-2-yl-3H-isoindol-1-one;tris(5-methyl-2-propan-2-yl-3H-isoindol-1-one);tris(6-methyl-2-propan-2-yl-3H-isoindol-1-one);1-oxo-2-propan-2-yl-3H-isoindole-4-carbonitrile;3-oxo-2-propan-2-yl-1H-isoindole-4-carbonitrile;2-propan-2-yl-3H-isoindol-1-one

4-bromo-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-fluoro-2-propan-2-yl-3H-isoindol-1-one;7-fluoro-2-propan-2-yl-3H-isoindol-1-one;tris(5-methyl-2-propan-2-yl-3H-isoindol-1-one);tris(6-methyl-2-propan-2-yl-3H-isoindol-1-one);1-oxo-2-propan-2-yl-3H-isoindole-4-carbonitrile;3-oxo-2-propan-2-yl-1H-isoindole-4-carbonitrile;2-propan-2-yl-3H-isoindol-1-one (PubChem CID 158631438) has the molecular formula C155H180BrF2N15O13 and a molecular weight of 2579.14 g/mol. Its IUPAC name is 4-bromo-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-fluoro-2-propan-2-yl-3H-isoindol-1-one;7-fluoro-2-propan-2-yl-3H-isoindol-1-one;tris(5-methyl-2-propan-2-yl-3H-isoindol-1-one);tris(6-methyl-2-propan-2-yl-3H-isoindol-1-one);1-oxo-2-propan-2-yl-3H-isoindole-4-carbonitrile;3-oxo-2-propan-2-yl-1H-isoindole-4-carbonitrile;2-propan-2-yl-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 4-bromo-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-fluoro-2-propan-2-yl-3H-isoindol-1-one;7-fluoro-2-propan-2-yl-3H-isoindol-1-one;tris(5-methyl-2-propan-2-yl-3H-isoindol-1-one);tris(6-methyl-2-propan-2-yl-3H-isoindol-1-one);1-oxo-2-propan-2-yl-3H-isoindole-4-carbonitrile;3-oxo-2-propan-2-yl-1H-isoindole-4-carbonitrile;2-propan-2-yl-3H-isoindol-1-one
• PubChem CID: 158631438
• Molecular Formula: C155H180BrF2N15O13
• Molecular Weight: 2579.14 g/mol
• Exact Mass: 2576.30
• IUPAC Name: 4-bromo-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-fluoro-2-propan-2-yl-3H-isoindol-1-one;7-fluoro-2-propan-2-yl-3H-isoindol-1-one;tris(5-methyl-2-propan-2-yl-3H-isoindol-1-one);tris(6-methyl-2-propan-2-yl-3H-isoindol-1-one);1-oxo-2-propan-2-yl-3H-isoindole-4-carbonitrile;3-oxo-2-propan-2-yl-1H-isoindole-4-carbonitrile;2-propan-2-yl-3H-isoindol-1-one
• SMILES: CC(C)N1Cc2c(Br)cccc2C1=O.CC(C)N1Cc2c(C#N)cccc2C1=O.CC(C)N1Cc2c(F)cccc2C1=O.CC(C)N1Cc2cccc(C#N)c2C1=O.CC(C)N1Cc2cccc(F)c2C1=O.CC(C)N1Cc2ccccc2C1=O.CCC#Cc1ccc2c(c1)CN(C(C)C)C2=O.Cc1ccc2c(c1)C(=O)N(C(C)C)C2.Cc1ccc2c(c1)C(=O)N(C(C)C)C2.Cc1ccc2c(c1)C(=O)N(C(C)C)C2.Cc1ccc2c(c1)CN(C(C)C)C2=O.Cc1ccc2c(c1)CN(C(C)C)C2=O.Cc1ccc2c(c1)CN(C(C)C)C2=O
• InChI: InChI=1S/C15H17NO.2C12H12N2O.6C12H15NO.C11H12BrNO.2C11H12FNO.C11H13NO/c1-4-5-6-12-7-8-14-13(9-12)10-16(11(2)3)15(14)17;1-8(2)14-7-11-9(6-13)4-3-5-10(11)12(14)15;1-8(2)14-7-10-5-3-4-9(6-13)11(10)12(14)15;3*1-8(2)13-7-10-6-9(3)4-5-11(10)12(13)14;3*1-8(2)13-7-10-5-4-9(3)6-11(10)12(13)14;2*1-7(2)13-6-9-8(11(13)14)4-3-5-10(9)12;1-7(2)13-6-8-4-3-5-9(12)10(8)11(13)14;1-8(2)12-7-9-5-3-4-6-10(9)11(12)13/h7-9,11H,4,10H2,1-3H3;2*3-5,8H,7H2,1-2H3;6*4-6,8H,7H2,1-3H3;3*3-5,7H,6H2,1-2H3;3-6,8H,7H2,1-2H3
• InChIKey: HZGAUTJMMYTXAZ-UHFFFAOYSA-N
• XLogP: 30.06
• TPSA: 311.61 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2579.14
LogP ≤ 5	30.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-fluoro-2-propan-2-yl-3H-isoindol-1-one;7-fluoro-2-propan-2-yl-3H-isoindol-1-one;tris(5-methyl-2-propan-2-yl-3H-isoindol-1-one);tris(6-methyl-2-propan-2-yl-3H-isoindol-1-one);1-oxo-2-propan-2-yl-3H-isoindole-4-carbonitrile;3-oxo-2-propan-2-yl-1H-isoindole-4-carbonitrile;2-propan-2-yl-3H-isoindol-1-one?

The IUPAC name of 4-bromo-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-fluoro-2-propan-2-yl-3H-isoindol-1-one;7-fluoro-2-propan-2-yl-3H-isoindol-1-one;tris(5-methyl-2-propan-2-yl-3H-isoindol-1-one);tris(6-methyl-2-propan-2-yl-3H-isoindol-1-one);1-oxo-2-propan-2-yl-3H-isoindole-4-carbonitrile;3-oxo-2-propan-2-yl-1H-isoindole-4-carbonitrile;2-propan-2-yl-3H-isoindol-1-one (CID 158631438) is 4-bromo-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-fluoro-2-propan-2-yl-3H-isoindol-1-one;7-fluoro-2-propan-2-yl-3H-isoindol-1-one;tris(5-methyl-2-propan-2-yl-3H-isoindol-1-one);tris(6-methyl-2-propan-2-yl-3H-isoindol-1-one);1-oxo-2-propan-2-yl-3H-isoindole-4-carbonitrile;3-oxo-2-propan-2-yl-1H-isoindole-4-carbonitrile;2-propan-2-yl-3H-isoindol-1-one.

What is the SMILES notation for 4-bromo-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-fluoro-2-propan-2-yl-3H-isoindol-1-one;7-fluoro-2-propan-2-yl-3H-isoindol-1-one;tris(5-methyl-2-propan-2-yl-3H-isoindol-1-one);tris(6-methyl-2-propan-2-yl-3H-isoindol-1-one);1-oxo-2-propan-2-yl-3H-isoindole-4-carbonitrile;3-oxo-2-propan-2-yl-1H-isoindole-4-carbonitrile;2-propan-2-yl-3H-isoindol-1-one?

The canonical SMILES for 4-bromo-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-fluoro-2-propan-2-yl-3H-isoindol-1-one;7-fluoro-2-propan-2-yl-3H-isoindol-1-one;tris(5-methyl-2-propan-2-yl-3H-isoindol-1-one);tris(6-methyl-2-propan-2-yl-3H-isoindol-1-one);1-oxo-2-propan-2-yl-3H-isoindole-4-carbonitrile;3-oxo-2-propan-2-yl-1H-isoindole-4-carbonitrile;2-propan-2-yl-3H-isoindol-1-one is CC(C)N1Cc2c(Br)cccc2C1=O.CC(C)N1Cc2c(C#N)cccc2C1=O.CC(C)N1Cc2c(F)cccc2C1=O.CC(C)N1Cc2cccc(C#N)c2C1=O.CC(C)N1Cc2cccc(F)c2C1=O.CC(C)N1Cc2ccccc2C1=O.CCC#Cc1ccc2c(c1)CN(C(C)C)C2=O.Cc1ccc2c(c1)C(=O)N(C(C)C)C2.Cc1ccc2c(c1)C(=O)N(C(C)C)C2.Cc1ccc2c(c1)C(=O)N(C(C)C)C2.Cc1ccc2c(c1)CN(C(C)C)C2=O.Cc1ccc2c(c1)CN(C(C)C)C2=O.Cc1ccc2c(c1)CN(C(C)C)C2=O.

What is the InChIKey of 4-bromo-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-fluoro-2-propan-2-yl-3H-isoindol-1-one;7-fluoro-2-propan-2-yl-3H-isoindol-1-one;tris(5-methyl-2-propan-2-yl-3H-isoindol-1-one);tris(6-methyl-2-propan-2-yl-3H-isoindol-1-one);1-oxo-2-propan-2-yl-3H-isoindole-4-carbonitrile;3-oxo-2-propan-2-yl-1H-isoindole-4-carbonitrile;2-propan-2-yl-3H-isoindol-1-one?

The InChIKey is HZGAUTJMMYTXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO.2C12H12N2O.6C12H15NO.C11H12BrNO.2C11H12FNO.C11H13NO/c1-4-5-6-12-7-8-14-13(9-12)10-16(11(2)3)15(14)17;1-8(2)14-7-11-9(6-13)4-3-5-10(11)12(14)15;1-8(2)14-7-10-5-3-4-9(6-13)11(10)12(14)15;3*1-8(2)13-7-10-6-9(3)4-5-11(10)12(13)14;3*1-8(2)13-7-10-5-4-9(3)6-11(10)12(13)14;2*1-7(2)13-6-9-8(11(13)14)4-3-5-10(9)12;1-7(2)13-6-8-4-3-5-9(12)10(8)11(13)14;1-8(2)12-7-9-5-3-4-6-10(9)11(12)13/h7-9,11H,4,10H2,1-3H3;2*3-5,8H,7H2,1-2H3;6*4-6,8H,7H2,1-3H3;3*3-5,7H,6H2,1-2H3;3-6,8H,7H2,1-2H3.

What are the key properties of 4-bromo-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-fluoro-2-propan-2-yl-3H-isoindol-1-one;7-fluoro-2-propan-2-yl-3H-isoindol-1-one;tris(5-methyl-2-propan-2-yl-3H-isoindol-1-one);tris(6-methyl-2-propan-2-yl-3H-isoindol-1-one);1-oxo-2-propan-2-yl-3H-isoindole-4-carbonitrile;3-oxo-2-propan-2-yl-1H-isoindole-4-carbonitrile;2-propan-2-yl-3H-isoindol-1-one?

4-bromo-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-fluoro-2-propan-2-yl-3H-isoindol-1-one;7-fluoro-2-propan-2-yl-3H-isoindol-1-one;tris(5-methyl-2-propan-2-yl-3H-isoindol-1-one);tris(6-methyl-2-propan-2-yl-3H-isoindol-1-one);1-oxo-2-propan-2-yl-3H-isoindole-4-carbonitrile;3-oxo-2-propan-2-yl-1H-isoindole-4-carbonitrile;2-propan-2-yl-3H-isoindol-1-one has a molecular weight of 2579.14 g/mol, XLogP of 30.06, 13 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-fluoro-2-propan-2-yl-3H-isoindol-1-one;7-fluoro-2-propan-2-yl-3H-isoindol-1-one;tris(5-methyl-2-propan-2-yl-3H-isoindol-1-one);tris(6-methyl-2-propan-2-yl-3H-isoindol-1-one);1-oxo-2-propan-2-yl-3H-isoindole-4-carbonitrile;3-oxo-2-propan-2-yl-1H-isoindole-4-carbonitrile;2-propan-2-yl-3H-isoindol-1-one is sourced from PubChem (CID 158631438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).