2-(5-chloro-2-fluorophenyl)-5-nitrobenzonitrile

C13H6ClFN2O2 — CID 171663264

IUPAC2-(5-chloro-2-fluorophenyl)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1-c1cc(Cl)ccc1F
InChIInChI=1S/C13H6ClFN2O2/c14-9-1-4-13(15)12(6-9)11-3-2-10(17(18)19)5-8(11)7-16/h1-6H
InChIKeyPBKUEUJWSHCESV-UHFFFAOYSA-N
MW276.65 g/mol
LogP3.93
Rot. Bonds2

About 2-(5-chloro-2-fluorophenyl)-5-nitrobenzonitrile

2-(5-chloro-2-fluorophenyl)-5-nitrobenzonitrile (PubChem CID 171663264) has the molecular formula C13H6ClFN2O2 and a molecular weight of 276.65 g/mol. Its IUPAC name is 2-(5-chloro-2-fluorophenyl)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(5-chloro-2-fluorophenyl)-5-nitrobenzonitrile
PubChem CID171663264
Molecular FormulaC13H6ClFN2O2
Molecular Weight276.65 g/mol
Exact Mass276.01
IUPAC Name2-(5-chloro-2-fluorophenyl)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1-c1cc(Cl)ccc1F
InChIInChI=1S/C13H6ClFN2O2/c14-9-1-4-13(15)12(6-9)11-3-2-10(17(18)19)5-8(11)7-16/h1-6H
InChIKeyPBKUEUJWSHCESV-UHFFFAOYSA-N
XLogP3.93
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.65
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-2-fluoroanilino)-5-nitrobenzonitrile
CID 115501023
5-fluorotricyclo[5.2.2.12,6]dodeca-1(9),2(12),3,5,7,10-hexaene-8-carbonitrile
CID 57247188
3-(2-fluoro-5-nitrophenyl)pyridine-4-carbonitrile
CID 22473560
2-[4-chloro-2-(2-cyano-4-nitrophenoxy)phenoxy]-5-nitrobenzonitrile
CID 74762646
2-chloro-5-nitrobenzonitrile;ethane
CID 142105227
2-cyano-4-nitrophenolate
CID 15373227
2-(4-hydroxyphenyl)-5-nitrobenzonitrile
CID 23508482
2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile
CID 706763
5-nitro-2-[2-(trifluoromethoxy)phenyl]benzonitrile
CID 171663241
5-nitro-2-(2,3,4-trifluoroanilino)benzonitrile
CID 115500839
2-[(3-chloro-4-fluorophenyl)methylamino]-5-nitrobenzonitrile
CID 62531728
5-[(2-chloro-5-nitrophenyl)methylamino]-2-fluorobenzonitrile
CID 62316794

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-fluorophenyl)-5-nitrobenzonitrile?
The IUPAC name of 2-(5-chloro-2-fluorophenyl)-5-nitrobenzonitrile (CID 171663264) is 2-(5-chloro-2-fluorophenyl)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(5-chloro-2-fluorophenyl)-5-nitrobenzonitrile?
The canonical SMILES for 2-(5-chloro-2-fluorophenyl)-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1-c1cc(Cl)ccc1F.
What is the InChIKey of 2-(5-chloro-2-fluorophenyl)-5-nitrobenzonitrile?
The InChIKey is PBKUEUJWSHCESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClFN2O2/c14-9-1-4-13(15)12(6-9)11-3-2-10(17(18)19)5-8(11)7-16/h1-6H.
What are the key properties of 2-(5-chloro-2-fluorophenyl)-5-nitrobenzonitrile?
2-(5-chloro-2-fluorophenyl)-5-nitrobenzonitrile has a molecular weight of 276.65 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-fluorophenyl)-5-nitrobenzonitrile is sourced from PubChem (CID 171663264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).