2,5-dibromo-1,1,3,3-tetraethylisoindole

C16H23Br2N — CID 42624599

IUPAC2,5-dibromo-1,1,3,3-tetraethylisoindole
SMILESCCC1(CC)c2ccc(Br)cc2C(CC)(CC)N1Br
InChIInChI=1S/C16H23Br2N/c1-5-15(6-2)13-10-9-12(17)11-14(13)16(7-3,8-4)19(15)18/h9-11H,5-8H2,1-4H3
InChIKeyGFUJRHZITWMZKU-UHFFFAOYSA-N
MW389.18 g/mol
LogP6.11
Rot. Bonds4

About 2,5-dibromo-1,1,3,3-tetraethylisoindole

2,5-dibromo-1,1,3,3-tetraethylisoindole (PubChem CID 42624599) has the molecular formula C16H23Br2N and a molecular weight of 389.18 g/mol. Its IUPAC name is 2,5-dibromo-1,1,3,3-tetraethylisoindole.

Molecular Properties

Compound Name2,5-dibromo-1,1,3,3-tetraethylisoindole
PubChem CID42624599
Molecular FormulaC16H23Br2N
Molecular Weight389.18 g/mol
Exact Mass387.02
IUPAC Name2,5-dibromo-1,1,3,3-tetraethylisoindole
SMILESCCC1(CC)c2ccc(Br)cc2C(CC)(CC)N1Br
InChIInChI=1S/C16H23Br2N/c1-5-15(6-2)13-10-9-12(17)11-14(13)16(7-3,8-4)19(15)18/h9-11H,5-8H2,1-4H3
InChIKeyGFUJRHZITWMZKU-UHFFFAOYSA-N
XLogP6.11
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.18
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-1,1,3,3-tetraethylisoindole?
The IUPAC name of 2,5-dibromo-1,1,3,3-tetraethylisoindole (CID 42624599) is 2,5-dibromo-1,1,3,3-tetraethylisoindole.
What is the SMILES notation for 2,5-dibromo-1,1,3,3-tetraethylisoindole?
The canonical SMILES for 2,5-dibromo-1,1,3,3-tetraethylisoindole is CCC1(CC)c2ccc(Br)cc2C(CC)(CC)N1Br.
What is the InChIKey of 2,5-dibromo-1,1,3,3-tetraethylisoindole?
The InChIKey is GFUJRHZITWMZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Br2N/c1-5-15(6-2)13-10-9-12(17)11-14(13)16(7-3,8-4)19(15)18/h9-11H,5-8H2,1-4H3.
What are the key properties of 2,5-dibromo-1,1,3,3-tetraethylisoindole?
2,5-dibromo-1,1,3,3-tetraethylisoindole has a molecular weight of 389.18 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-1,1,3,3-tetraethylisoindole is sourced from PubChem (CID 42624599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).