1-bromo-4-isoselenocyanatobenzene

C7H4BrNSe — CID 12982044

IUPAC1-bromo-4-isoselenocyanatobenzene
SMILES[Se]=C=Nc1ccc(Br)cc1
InChIInChI=1S/C7H4BrNSe/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChIKeyZRUJPGHFXANMNY-UHFFFAOYSA-N
MW260.98 g/mol
LogP2.15
Rot. Bonds1

About 1-bromo-4-isoselenocyanatobenzene

1-bromo-4-isoselenocyanatobenzene (PubChem CID 12982044) has the molecular formula C7H4BrNSe and a molecular weight of 260.98 g/mol. Its IUPAC name is 1-bromo-4-isoselenocyanatobenzene.

Molecular Properties

Compound Name1-bromo-4-isoselenocyanatobenzene
PubChem CID12982044
Molecular FormulaC7H4BrNSe
Molecular Weight260.98 g/mol
Exact Mass260.87
IUPAC Name1-bromo-4-isoselenocyanatobenzene
SMILES[Se]=C=Nc1ccc(Br)cc1
InChIInChI=1S/C7H4BrNSe/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChIKeyZRUJPGHFXANMNY-UHFFFAOYSA-N
XLogP2.15
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.98
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-bromo-4-isoselenocyanatobenzene 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 1-bromo-4-isoselenocyanatobenzene?
The IUPAC name of 1-bromo-4-isoselenocyanatobenzene (CID 12982044) is 1-bromo-4-isoselenocyanatobenzene.
What is the SMILES notation for 1-bromo-4-isoselenocyanatobenzene?
The canonical SMILES for 1-bromo-4-isoselenocyanatobenzene is [Se]=C=Nc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-isoselenocyanatobenzene?
The InChIKey is ZRUJPGHFXANMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrNSe/c8-6-1-3-7(4-2-6)9-5-10/h1-4H.
What are the key properties of 1-bromo-4-isoselenocyanatobenzene?
1-bromo-4-isoselenocyanatobenzene has a molecular weight of 260.98 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-isoselenocyanatobenzene is sourced from PubChem (CID 12982044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).