[1-(4-methoxyphenyl)-2-selenocyanatoethyl] selenocyanate

C11H10N2OSe2 — CID 11142457

IUPAC[1-(4-methoxyphenyl)-2-selenocyanatoethyl] selenocyanate
SMILESCOc1ccc(C(C[Se]C#N)[Se]C#N)cc1
InChIInChI=1S/C11H10N2OSe2/c1-14-10-4-2-9(3-5-10)11(16-8-13)6-15-7-12/h2-5,11H,6H2,1H3
InChIKeyPQJVDEKJTOPQRR-UHFFFAOYSA-N
MW344.13 g/mol
LogP1.53
Rot. Bonds5

About [1-(4-methoxyphenyl)-2-selenocyanatoethyl] selenocyanate

[1-(4-methoxyphenyl)-2-selenocyanatoethyl] selenocyanate (PubChem CID 11142457) has the molecular formula C11H10N2OSe2 and a molecular weight of 344.13 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-2-selenocyanatoethyl] selenocyanate.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-2-selenocyanatoethyl] selenocyanate
PubChem CID11142457
Molecular FormulaC11H10N2OSe2
Molecular Weight344.13 g/mol
Exact Mass345.91
IUPAC Name[1-(4-methoxyphenyl)-2-selenocyanatoethyl] selenocyanate
SMILESCOc1ccc(C(C[Se]C#N)[Se]C#N)cc1
InChIInChI=1S/C11H10N2OSe2/c1-14-10-4-2-9(3-5-10)11(16-8-13)6-15-7-12/h2-5,11H,6H2,1H3
InChIKeyPQJVDEKJTOPQRR-UHFFFAOYSA-N
XLogP1.53
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.13
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-2-selenocyanatoethyl] selenocyanate?
The IUPAC name of [1-(4-methoxyphenyl)-2-selenocyanatoethyl] selenocyanate (CID 11142457) is [1-(4-methoxyphenyl)-2-selenocyanatoethyl] selenocyanate.
What is the SMILES notation for [1-(4-methoxyphenyl)-2-selenocyanatoethyl] selenocyanate?
The canonical SMILES for [1-(4-methoxyphenyl)-2-selenocyanatoethyl] selenocyanate is COc1ccc(C(C[Se]C#N)[Se]C#N)cc1.
What is the InChIKey of [1-(4-methoxyphenyl)-2-selenocyanatoethyl] selenocyanate?
The InChIKey is PQJVDEKJTOPQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2OSe2/c1-14-10-4-2-9(3-5-10)11(16-8-13)6-15-7-12/h2-5,11H,6H2,1H3.
What are the key properties of [1-(4-methoxyphenyl)-2-selenocyanatoethyl] selenocyanate?
[1-(4-methoxyphenyl)-2-selenocyanatoethyl] selenocyanate has a molecular weight of 344.13 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)-2-selenocyanatoethyl] selenocyanate is sourced from PubChem (CID 11142457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).