4-[4-(methoxymethylselanyl)phenyl]benzonitrile

C15H13NOSe — CID 102039253

IUPAC4-[4-(methoxymethylselanyl)phenyl]benzonitrile
SMILESCOC[Se]c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C15H13NOSe/c1-17-11-18-15-8-6-14(7-9-15)13-4-2-12(10-16)3-5-13/h2-9H,11H2,1H3
InChIKeyIKRYJYCKNICZFB-UHFFFAOYSA-N
MW302.24 g/mol
LogP2.16
Rot. Bonds4

About 4-[4-(methoxymethylselanyl)phenyl]benzonitrile

4-[4-(methoxymethylselanyl)phenyl]benzonitrile (PubChem CID 102039253) has the molecular formula C15H13NOSe and a molecular weight of 302.24 g/mol. Its IUPAC name is 4-[4-(methoxymethylselanyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(methoxymethylselanyl)phenyl]benzonitrile
PubChem CID102039253
Molecular FormulaC15H13NOSe
Molecular Weight302.24 g/mol
Exact Mass303.02
IUPAC Name4-[4-(methoxymethylselanyl)phenyl]benzonitrile
SMILESCOC[Se]c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C15H13NOSe/c1-17-11-18-15-8-6-14(7-9-15)13-4-2-12(10-16)3-5-13/h2-9H,11H2,1H3
InChIKeyIKRYJYCKNICZFB-UHFFFAOYSA-N
XLogP2.16
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-[4-(methoxymethylselanyl)phenyl]benzonitrile?
The IUPAC name of 4-[4-(methoxymethylselanyl)phenyl]benzonitrile (CID 102039253) is 4-[4-(methoxymethylselanyl)phenyl]benzonitrile.
What is the SMILES notation for 4-[4-(methoxymethylselanyl)phenyl]benzonitrile?
The canonical SMILES for 4-[4-(methoxymethylselanyl)phenyl]benzonitrile is COC[Se]c1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[4-(methoxymethylselanyl)phenyl]benzonitrile?
The InChIKey is IKRYJYCKNICZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NOSe/c1-17-11-18-15-8-6-14(7-9-15)13-4-2-12(10-16)3-5-13/h2-9H,11H2,1H3.
What are the key properties of 4-[4-(methoxymethylselanyl)phenyl]benzonitrile?
4-[4-(methoxymethylselanyl)phenyl]benzonitrile has a molecular weight of 302.24 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methoxymethylselanyl)phenyl]benzonitrile is sourced from PubChem (CID 102039253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).