2-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-4,5,6,7-tetrabromoisoindole-1,3-dione

C19H20Br4N2O3 — CID 22153615

IUPAC2-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-4,5,6,7-tetrabromoisoindole-1,3-dione
SMILESCC(=O)N1C(C)(C)CC(N2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)CC1(C)C
InChIInChI=1S/C19H20Br4N2O3/c1-8(26)25-18(2,3)6-9(7-19(25,4)5)24-16(27)10-11(17(24)28)13(21)15(23)14(22)12(10)20/h9H,6-7H2,1-5H3
InChIKeyBKCGAWKSDDDWTG-UHFFFAOYSA-N
MW644.00 g/mol
LogP5.90
Rot. Bonds1

About 2-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-4,5,6,7-tetrabromoisoindole-1,3-dione

2-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-4,5,6,7-tetrabromoisoindole-1,3-dione (PubChem CID 22153615) has the molecular formula C19H20Br4N2O3 and a molecular weight of 644.00 g/mol. Its IUPAC name is 2-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-4,5,6,7-tetrabromoisoindole-1,3-dione.

Molecular Properties

Compound Name2-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-4,5,6,7-tetrabromoisoindole-1,3-dione
PubChem CID22153615
Molecular FormulaC19H20Br4N2O3
Molecular Weight644.00 g/mol
Exact Mass639.82
IUPAC Name2-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-4,5,6,7-tetrabromoisoindole-1,3-dione
SMILESCC(=O)N1C(C)(C)CC(N2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)CC1(C)C
InChIInChI=1S/C19H20Br4N2O3/c1-8(26)25-18(2,3)6-9(7-19(25,4)5)24-16(27)10-11(17(24)28)13(21)15(23)14(22)12(10)20/h9H,6-7H2,1-5H3
InChIKeyBKCGAWKSDDDWTG-UHFFFAOYSA-N
XLogP5.90
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.00
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-4,5,6,7-tetrabromoisoindole-1,3-dione?
The IUPAC name of 2-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-4,5,6,7-tetrabromoisoindole-1,3-dione (CID 22153615) is 2-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-4,5,6,7-tetrabromoisoindole-1,3-dione.
What is the SMILES notation for 2-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-4,5,6,7-tetrabromoisoindole-1,3-dione?
The canonical SMILES for 2-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-4,5,6,7-tetrabromoisoindole-1,3-dione is CC(=O)N1C(C)(C)CC(N2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)CC1(C)C.
What is the InChIKey of 2-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-4,5,6,7-tetrabromoisoindole-1,3-dione?
The InChIKey is BKCGAWKSDDDWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Br4N2O3/c1-8(26)25-18(2,3)6-9(7-19(25,4)5)24-16(27)10-11(17(24)28)13(21)15(23)14(22)12(10)20/h9H,6-7H2,1-5H3.
What are the key properties of 2-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-4,5,6,7-tetrabromoisoindole-1,3-dione?
2-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-4,5,6,7-tetrabromoisoindole-1,3-dione has a molecular weight of 644.00 g/mol, XLogP of 5.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-4,5,6,7-tetrabromoisoindole-1,3-dione is sourced from PubChem (CID 22153615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).