4-chloro-1-isoselenocyanato-2-methylbenzene

C8H6ClNSe — CID 132582874

IUPAC4-chloro-1-isoselenocyanato-2-methylbenzene
SMILESCc1cc(Cl)ccc1N=C=[Se]
InChIInChI=1S/C8H6ClNSe/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3
InChIKeyPTZNPYGWZQFFGE-UHFFFAOYSA-N
MW230.56 g/mol
LogP2.35
Rot. Bonds1

About 4-chloro-1-isoselenocyanato-2-methylbenzene

4-chloro-1-isoselenocyanato-2-methylbenzene (PubChem CID 132582874) has the molecular formula C8H6ClNSe and a molecular weight of 230.56 g/mol. Its IUPAC name is 4-chloro-1-isoselenocyanato-2-methylbenzene.

Molecular Properties

Compound Name4-chloro-1-isoselenocyanato-2-methylbenzene
PubChem CID132582874
Molecular FormulaC8H6ClNSe
Molecular Weight230.56 g/mol
Exact Mass230.94
IUPAC Name4-chloro-1-isoselenocyanato-2-methylbenzene
SMILESCc1cc(Cl)ccc1N=C=[Se]
InChIInChI=1S/C8H6ClNSe/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3
InChIKeyPTZNPYGWZQFFGE-UHFFFAOYSA-N
XLogP2.35
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.56
LogP ≤ 52.35
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 4-chloro-1-isoselenocyanato-2-methylbenzene?
The IUPAC name of 4-chloro-1-isoselenocyanato-2-methylbenzene (CID 132582874) is 4-chloro-1-isoselenocyanato-2-methylbenzene.
What is the SMILES notation for 4-chloro-1-isoselenocyanato-2-methylbenzene?
The canonical SMILES for 4-chloro-1-isoselenocyanato-2-methylbenzene is Cc1cc(Cl)ccc1N=C=[Se].
What is the InChIKey of 4-chloro-1-isoselenocyanato-2-methylbenzene?
The InChIKey is PTZNPYGWZQFFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNSe/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3.
What are the key properties of 4-chloro-1-isoselenocyanato-2-methylbenzene?
4-chloro-1-isoselenocyanato-2-methylbenzene has a molecular weight of 230.56 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-isoselenocyanato-2-methylbenzene is sourced from PubChem (CID 132582874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).