2-chloro-5-phenylselanylbenzonitrile

C13H8ClNSe — CID 164671491

IUPAC2-chloro-5-phenylselanylbenzonitrile
SMILESN#Cc1cc([Se]c2ccccc2)ccc1Cl
InChIInChI=1S/C13H8ClNSe/c14-13-7-6-12(8-10(13)9-15)16-11-4-2-1-3-5-11/h1-8H
InChIKeyDPJTUYSPRHZMJH-UHFFFAOYSA-N
MW292.63 g/mol
LogP1.87
Rot. Bonds2

About 2-chloro-5-phenylselanylbenzonitrile

2-chloro-5-phenylselanylbenzonitrile (PubChem CID 164671491) has the molecular formula C13H8ClNSe and a molecular weight of 292.63 g/mol. Its IUPAC name is 2-chloro-5-phenylselanylbenzonitrile.

Molecular Properties

Compound Name2-chloro-5-phenylselanylbenzonitrile
PubChem CID164671491
Molecular FormulaC13H8ClNSe
Molecular Weight292.63 g/mol
Exact Mass292.95
IUPAC Name2-chloro-5-phenylselanylbenzonitrile
SMILESN#Cc1cc([Se]c2ccccc2)ccc1Cl
InChIInChI=1S/C13H8ClNSe/c14-13-7-6-12(8-10(13)9-15)16-11-4-2-1-3-5-11/h1-8H
InChIKeyDPJTUYSPRHZMJH-UHFFFAOYSA-N
XLogP1.87
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.63
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chlorobenzonitrile
CID 139060041
2-chlorobenzonitrile;hydron
CID 131860473
2-chloro-5-sulfanylbenzonitrile
CID 91874006
benzonitrile;2-chlorobenzonitrile
CID 158701743
2-chloro-5-(2-phenylethylamino)benzonitrile
CID 43425627
3-(4-chloro-3-cyanophenyl)benzoic acid
CID 53218380
4-(4-chloro-3-cyanophenyl)benzoic acid
CID 53218381
2-chlorobenzonitrile;sulfuryl dichloride
CID 157411242
N-butyl-4-chloro-3-cyano-N-phenylbenzamide
CID 75444154
2-chloro-5-[(3-methyl-2-phenylbutyl)amino]benzonitrile
CID 107875945
2-chloro-5-nitrobenzonitrile;ethane
CID 142105227
2,4-bis(phenylselanyl)phenol
CID 10883965

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-phenylselanylbenzonitrile?
The IUPAC name of 2-chloro-5-phenylselanylbenzonitrile (CID 164671491) is 2-chloro-5-phenylselanylbenzonitrile.
What is the SMILES notation for 2-chloro-5-phenylselanylbenzonitrile?
The canonical SMILES for 2-chloro-5-phenylselanylbenzonitrile is N#Cc1cc([Se]c2ccccc2)ccc1Cl.
What is the InChIKey of 2-chloro-5-phenylselanylbenzonitrile?
The InChIKey is DPJTUYSPRHZMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNSe/c14-13-7-6-12(8-10(13)9-15)16-11-4-2-1-3-5-11/h1-8H.
What are the key properties of 2-chloro-5-phenylselanylbenzonitrile?
2-chloro-5-phenylselanylbenzonitrile has a molecular weight of 292.63 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-phenylselanylbenzonitrile is sourced from PubChem (CID 164671491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).