(3,3-dimethyl-2-oxobutyl) 4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate

C21H23Br2NO5 — CID 19646226

About (3,3-dimethyl-2-oxobutyl) 4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate

(3,3-dimethyl-2-oxobutyl) 4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate (PubChem CID 19646226) has the molecular formula C21H23Br2NO5 and a molecular weight of 529.23 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate.

Molecular Properties

• Compound Name: (3,3-dimethyl-2-oxobutyl) 4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
• PubChem CID: 19646226
• Molecular Formula: C21H23Br2NO5
• Molecular Weight: 529.23 g/mol
• Exact Mass: 526.99
• IUPAC Name: (3,3-dimethyl-2-oxobutyl) 4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
• SMILES: CC(C)(C)C(=O)COC(=O)c1ccc(N2C(=O)C3CC(Br)C(Br)CC3C2=O)cc1
• InChI: InChI=1S/C21H23Br2NO5/c1-21(2,3)17(25)10-29-20(28)11-4-6-12(7-5-11)24-18(26)13-8-15(22)16(23)9-14(13)19(24)27/h4-7,13-16H,8-10H2,1-3H3
• InChIKey: JPMQDNFWJSIWQC-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.23
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?

The IUPAC name of (3,3-dimethyl-2-oxobutyl) 4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate (CID 19646226) is (3,3-dimethyl-2-oxobutyl) 4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate.

What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?

The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate is CC(C)(C)C(=O)COC(=O)c1ccc(N2C(=O)C3CC(Br)C(Br)CC3C2=O)cc1.

What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?

The InChIKey is JPMQDNFWJSIWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Br2NO5/c1-21(2,3)17(25)10-29-20(28)11-4-6-12(7-5-11)24-18(26)13-8-15(22)16(23)9-14(13)19(24)27/h4-7,13-16H,8-10H2,1-3H3.

What are the key properties of (3,3-dimethyl-2-oxobutyl) 4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?

(3,3-dimethyl-2-oxobutyl) 4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate has a molecular weight of 529.23 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-dimethyl-2-oxobutyl) 4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate is sourced from PubChem (CID 19646226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).