3-chloro-2-phenylselanylpropanenitrile

C9H8ClNSe — CID 13448737

IUPAC3-chloro-2-phenylselanylpropanenitrile
SMILESN#CC(CCl)[Se]c1ccccc1
InChIInChI=1S/C9H8ClNSe/c10-6-9(7-11)12-8-4-2-1-3-5-8/h1-5,9H,6H2
InChIKeyJJXRIRRNPDBYKN-UHFFFAOYSA-N
MW244.58 g/mol
LogP1.57
Rot. Bonds3

About 3-chloro-2-phenylselanylpropanenitrile

3-chloro-2-phenylselanylpropanenitrile (PubChem CID 13448737) has the molecular formula C9H8ClNSe and a molecular weight of 244.58 g/mol. Its IUPAC name is 3-chloro-2-phenylselanylpropanenitrile.

Molecular Properties

Compound Name3-chloro-2-phenylselanylpropanenitrile
PubChem CID13448737
Molecular FormulaC9H8ClNSe
Molecular Weight244.58 g/mol
Exact Mass244.95
IUPAC Name3-chloro-2-phenylselanylpropanenitrile
SMILESN#CC(CCl)[Se]c1ccccc1
InChIInChI=1S/C9H8ClNSe/c10-6-9(7-11)12-8-4-2-1-3-5-8/h1-5,9H,6H2
InChIKeyJJXRIRRNPDBYKN-UHFFFAOYSA-N
XLogP1.57
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.58
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-cyano-2-methoxy-4-phenylselanylbutanoate
CID 15262419
dichloromethane;triphenyl(phenylselanyl)phosphanium;iodide
CID 139183805
2-(4-fluorophenyl)selanyl-2-phenylacetonitrile
CID 11666436
phenylselanylbenzene;dihydrochloride
CID 173104242
phenylselanylbenzene;dihydrochloride
CID 87206847
3-hydroxy-2-phenylpropanenitrile
CID 11008065
(2R,3S)-2,3-dimethyl-4,4-bis(phenylselanyl)butan-1-ol
CID 10597762
4-phenylselanyldecanenitrile
CID 11781797
1-(chloromethyl)-2-phenylselanylbenzene
CID 102268499
4,4,5,5,6,6,6-heptafluoro-3,3-dimethoxy-2-phenylselanylhexanenitrile
CID 10928281
4-chloro-3-phenylsulfanylbutanenitrile
CID 23269546
phenyl selenohypochlorite
CID 21928

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-phenylselanylpropanenitrile?
The IUPAC name of 3-chloro-2-phenylselanylpropanenitrile (CID 13448737) is 3-chloro-2-phenylselanylpropanenitrile.
What is the SMILES notation for 3-chloro-2-phenylselanylpropanenitrile?
The canonical SMILES for 3-chloro-2-phenylselanylpropanenitrile is N#CC(CCl)[Se]c1ccccc1.
What is the InChIKey of 3-chloro-2-phenylselanylpropanenitrile?
The InChIKey is JJXRIRRNPDBYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNSe/c10-6-9(7-11)12-8-4-2-1-3-5-8/h1-5,9H,6H2.
What are the key properties of 3-chloro-2-phenylselanylpropanenitrile?
3-chloro-2-phenylselanylpropanenitrile has a molecular weight of 244.58 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-phenylselanylpropanenitrile is sourced from PubChem (CID 13448737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).