5-chloro-2-(2-phenoxyethoxy)benzonitrile

C15H12ClNO2 — CID 20989483

IUPAC5-chloro-2-(2-phenoxyethoxy)benzonitrile
SMILESN#Cc1cc(Cl)ccc1OCCOc1ccccc1
InChIInChI=1S/C15H12ClNO2/c16-13-6-7-15(12(10-13)11-17)19-9-8-18-14-4-2-1-3-5-14/h1-7,10H,8-9H2
InChIKeyXBJOKOWKSDEHRQ-UHFFFAOYSA-N
MW273.72 g/mol
LogP3.67
Rot. Bonds5

About 5-chloro-2-(2-phenoxyethoxy)benzonitrile

5-chloro-2-(2-phenoxyethoxy)benzonitrile (PubChem CID 20989483) has the molecular formula C15H12ClNO2 and a molecular weight of 273.72 g/mol. Its IUPAC name is 5-chloro-2-(2-phenoxyethoxy)benzonitrile.

Molecular Properties

Compound Name5-chloro-2-(2-phenoxyethoxy)benzonitrile
PubChem CID20989483
Molecular FormulaC15H12ClNO2
Molecular Weight273.72 g/mol
Exact Mass273.06
IUPAC Name5-chloro-2-(2-phenoxyethoxy)benzonitrile
SMILESN#Cc1cc(Cl)ccc1OCCOc1ccccc1
InChIInChI=1S/C15H12ClNO2/c16-13-6-7-15(12(10-13)11-17)19-9-8-18-14-4-2-1-3-5-14/h1-7,10H,8-9H2
InChIKeyXBJOKOWKSDEHRQ-UHFFFAOYSA-N
XLogP3.67
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[2-(3-methoxyphenoxy)ethoxy]benzonitrile
CID 22683934
5-chloro-2-[2-(2,4-dichlorophenoxy)ethoxy]benzonitrile
CID 22682686
5-chloro-2-[2-(2-methylphenoxy)ethoxy]benzonitrile
CID 22682440
2-(3-aminopropoxy)-5-chlorobenzonitrile
CID 62493723
5-chloro-2-(3-phenoxypropylamino)benzonitrile
CID 62492672
4-bromo-2-(2-phenoxyethoxy)benzonitrile
CID 114902339
4-chloro-2-phenoxybenzonitrile
CID 63093062
5-chloro-2-[2-(diethylamino)ethoxy]benzonitrile
CID 22685106
5-chloro-2-(3-chlorophenoxy)benzonitrile
CID 63512022
2-[2-(3-cyanophenoxy)ethoxy]benzonitrile
CID 43289478
5-chloro-2-(furan-2-ylmethoxy)benzonitrile
CID 22661920
5-chloro-2-[(2-methoxyphenyl)methoxy]benzonitrile
CID 22661881

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-phenoxyethoxy)benzonitrile?
The IUPAC name of 5-chloro-2-(2-phenoxyethoxy)benzonitrile (CID 20989483) is 5-chloro-2-(2-phenoxyethoxy)benzonitrile.
What is the SMILES notation for 5-chloro-2-(2-phenoxyethoxy)benzonitrile?
The canonical SMILES for 5-chloro-2-(2-phenoxyethoxy)benzonitrile is N#Cc1cc(Cl)ccc1OCCOc1ccccc1.
What is the InChIKey of 5-chloro-2-(2-phenoxyethoxy)benzonitrile?
The InChIKey is XBJOKOWKSDEHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO2/c16-13-6-7-15(12(10-13)11-17)19-9-8-18-14-4-2-1-3-5-14/h1-7,10H,8-9H2.
What are the key properties of 5-chloro-2-(2-phenoxyethoxy)benzonitrile?
5-chloro-2-(2-phenoxyethoxy)benzonitrile has a molecular weight of 273.72 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-phenoxyethoxy)benzonitrile is sourced from PubChem (CID 20989483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).