1-(isoselenocyanatomethyl)-4-methylbenzene

C9H9NSe — CID 22014983

IUPAC1-(isoselenocyanatomethyl)-4-methylbenzene
SMILESCc1ccc(CN=C=[Se])cc1
InChIInChI=1S/C9H9NSe/c1-8-2-4-9(5-3-8)6-10-7-11/h2-5H,6H2,1H3
InChIKeyNJWSJKQFQIHCKY-UHFFFAOYSA-N
MW210.14 g/mol
LogP1.57
Rot. Bonds2

About 1-(isoselenocyanatomethyl)-4-methylbenzene

1-(isoselenocyanatomethyl)-4-methylbenzene (PubChem CID 22014983) has the molecular formula C9H9NSe and a molecular weight of 210.14 g/mol. Its IUPAC name is 1-(isoselenocyanatomethyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(isoselenocyanatomethyl)-4-methylbenzene
PubChem CID22014983
Molecular FormulaC9H9NSe
Molecular Weight210.14 g/mol
Exact Mass210.99
IUPAC Name1-(isoselenocyanatomethyl)-4-methylbenzene
SMILESCc1ccc(CN=C=[Se])cc1
InChIInChI=1S/C9H9NSe/c1-8-2-4-9(5-3-8)6-10-7-11/h2-5H,6H2,1H3
InChIKeyNJWSJKQFQIHCKY-UHFFFAOYSA-N
XLogP1.57
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.14
LogP ≤ 51.57
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-(isoselenocyanatomethyl)-4-methylbenzene 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-(isoselenocyanatomethyl)-4-methylbenzene?
The IUPAC name of 1-(isoselenocyanatomethyl)-4-methylbenzene (CID 22014983) is 1-(isoselenocyanatomethyl)-4-methylbenzene.
What is the SMILES notation for 1-(isoselenocyanatomethyl)-4-methylbenzene?
The canonical SMILES for 1-(isoselenocyanatomethyl)-4-methylbenzene is Cc1ccc(CN=C=[Se])cc1.
What is the InChIKey of 1-(isoselenocyanatomethyl)-4-methylbenzene?
The InChIKey is NJWSJKQFQIHCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NSe/c1-8-2-4-9(5-3-8)6-10-7-11/h2-5H,6H2,1H3.
What are the key properties of 1-(isoselenocyanatomethyl)-4-methylbenzene?
1-(isoselenocyanatomethyl)-4-methylbenzene has a molecular weight of 210.14 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isoselenocyanatomethyl)-4-methylbenzene is sourced from PubChem (CID 22014983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).