3-chloro-2-(2,3,5-trichlorophenyl)benzonitrile

C13H5Cl4N — CID 134630536

IUPAC3-chloro-2-(2,3,5-trichlorophenyl)benzonitrile
SMILESN#Cc1cccc(Cl)c1-c1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C13H5Cl4N/c14-8-4-9(13(17)11(16)5-8)12-7(6-18)2-1-3-10(12)15/h1-5H
InChIKeyROSPTRLATKQZTF-UHFFFAOYSA-N
MW317.00 g/mol
LogP5.84
Rot. Bonds1

About 3-chloro-2-(2,3,5-trichlorophenyl)benzonitrile

3-chloro-2-(2,3,5-trichlorophenyl)benzonitrile (PubChem CID 134630536) has the molecular formula C13H5Cl4N and a molecular weight of 317.00 g/mol. Its IUPAC name is 3-chloro-2-(2,3,5-trichlorophenyl)benzonitrile.

Molecular Properties

Compound Name3-chloro-2-(2,3,5-trichlorophenyl)benzonitrile
PubChem CID134630536
Molecular FormulaC13H5Cl4N
Molecular Weight317.00 g/mol
Exact Mass314.92
IUPAC Name3-chloro-2-(2,3,5-trichlorophenyl)benzonitrile
SMILESN#Cc1cccc(Cl)c1-c1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C13H5Cl4N/c14-8-4-9(13(17)11(16)5-8)12-7(6-18)2-1-3-10(12)15/h1-5H
InChIKeyROSPTRLATKQZTF-UHFFFAOYSA-N
XLogP5.84
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.00
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(2,3,5-trichlorophenyl)pyridine-4-carbonitrile
CID 119005725
3-chloro-2-(2,3,5-trichlorophenyl)aniline
CID 119002694
2,3,5-trichlorobenzonitrile
CID 19800061
1,2,5-trichloro-3-[2-chloro-6-(difluoromethyl)phenyl]benzene
CID 134617250
4-chloro-2-(2-chloro-6-methylphenyl)benzonitrile
CID 66252389
2-[3-chloro-2-(2,3,5-trichlorophenyl)phenyl]acetic acid
CID 134630533
2-chlorobenzonitrile
CID 139060041
2-chlorobenzonitrile;hydron
CID 131860473
3-chloro-2-[4-(trifluoromethoxy)phenyl]benzonitrile
CID 134630909
3-(2,4-dichlorophenyl)-2-fluorobenzonitrile
CID 134617900
2-(3,5-dichlorophenyl)-3-fluorobenzonitrile
CID 134623799
2-chloro-6-(2,3,5-trichlorophenyl)benzaldehyde
CID 134622694

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2,3,5-trichlorophenyl)benzonitrile?
The IUPAC name of 3-chloro-2-(2,3,5-trichlorophenyl)benzonitrile (CID 134630536) is 3-chloro-2-(2,3,5-trichlorophenyl)benzonitrile.
What is the SMILES notation for 3-chloro-2-(2,3,5-trichlorophenyl)benzonitrile?
The canonical SMILES for 3-chloro-2-(2,3,5-trichlorophenyl)benzonitrile is N#Cc1cccc(Cl)c1-c1cc(Cl)cc(Cl)c1Cl.
What is the InChIKey of 3-chloro-2-(2,3,5-trichlorophenyl)benzonitrile?
The InChIKey is ROSPTRLATKQZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl4N/c14-8-4-9(13(17)11(16)5-8)12-7(6-18)2-1-3-10(12)15/h1-5H.
What are the key properties of 3-chloro-2-(2,3,5-trichlorophenyl)benzonitrile?
3-chloro-2-(2,3,5-trichlorophenyl)benzonitrile has a molecular weight of 317.00 g/mol, XLogP of 5.84, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2,3,5-trichlorophenyl)benzonitrile is sourced from PubChem (CID 134630536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).