2-isoselenocyanatoethylbenzene

C9H9NSe — CID 25060470

IUPAC2-isoselenocyanatoethylbenzene
SMILES[Se]=C=NCCc1ccccc1
InChIInChI=1S/C9H9NSe/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
InChIKeyCNMSUIBHTZHSEK-UHFFFAOYSA-N
MW210.14 g/mol
LogP1.30
Rot. Bonds3

About 2-isoselenocyanatoethylbenzene

2-isoselenocyanatoethylbenzene (PubChem CID 25060470) has the molecular formula C9H9NSe and a molecular weight of 210.14 g/mol. Its IUPAC name is 2-isoselenocyanatoethylbenzene.

Molecular Properties

Compound Name2-isoselenocyanatoethylbenzene
PubChem CID25060470
Molecular FormulaC9H9NSe
Molecular Weight210.14 g/mol
Exact Mass210.99
IUPAC Name2-isoselenocyanatoethylbenzene
SMILES[Se]=C=NCCc1ccccc1
InChIInChI=1S/C9H9NSe/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
InChIKeyCNMSUIBHTZHSEK-UHFFFAOYSA-N
XLogP1.30
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.14
LogP ≤ 51.30
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-isoselenocyanatoethylbenzene?
The IUPAC name of 2-isoselenocyanatoethylbenzene (CID 25060470) is 2-isoselenocyanatoethylbenzene.
What is the SMILES notation for 2-isoselenocyanatoethylbenzene?
The canonical SMILES for 2-isoselenocyanatoethylbenzene is [Se]=C=NCCc1ccccc1.
What is the InChIKey of 2-isoselenocyanatoethylbenzene?
The InChIKey is CNMSUIBHTZHSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NSe/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2.
What are the key properties of 2-isoselenocyanatoethylbenzene?
2-isoselenocyanatoethylbenzene has a molecular weight of 210.14 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoselenocyanatoethylbenzene is sourced from PubChem (CID 25060470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).