5-chloro-2-[2-(2-methylphenoxy)ethoxy]benzonitrile

C16H14ClNO2 — CID 22682440

IUPAC5-chloro-2-[2-(2-methylphenoxy)ethoxy]benzonitrile
SMILESCc1ccccc1OCCOc1ccc(Cl)cc1C#N
InChIInChI=1S/C16H14ClNO2/c1-12-4-2-3-5-15(12)19-8-9-20-16-7-6-14(17)10-13(16)11-18/h2-7,10H,8-9H2,1H3
InChIKeyBJHPXTHMVAFZMZ-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.98
Rot. Bonds5

About 5-chloro-2-[2-(2-methylphenoxy)ethoxy]benzonitrile

5-chloro-2-[2-(2-methylphenoxy)ethoxy]benzonitrile (PubChem CID 22682440) has the molecular formula C16H14ClNO2 and a molecular weight of 287.75 g/mol. Its IUPAC name is 5-chloro-2-[2-(2-methylphenoxy)ethoxy]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[2-(2-methylphenoxy)ethoxy]benzonitrile
PubChem CID22682440
Molecular FormulaC16H14ClNO2
Molecular Weight287.75 g/mol
Exact Mass287.07
IUPAC Name5-chloro-2-[2-(2-methylphenoxy)ethoxy]benzonitrile
SMILESCc1ccccc1OCCOc1ccc(Cl)cc1C#N
InChIInChI=1S/C16H14ClNO2/c1-12-4-2-3-5-15(12)19-8-9-20-16-7-6-14(17)10-13(16)11-18/h2-7,10H,8-9H2,1H3
InChIKeyBJHPXTHMVAFZMZ-UHFFFAOYSA-N
XLogP3.98
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.98
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-phenoxyethoxy)benzonitrile
CID 20989483
5-chloro-2-[(2-methylphenoxy)methyl]benzonitrile
CID 150348416
5-chloro-2-[2-(2,4-dichlorophenoxy)ethoxy]benzonitrile
CID 22682686
5-chloro-2-[2-(3-methoxyphenoxy)ethoxy]benzonitrile
CID 22683934
2-(3-aminopropoxy)-5-chlorobenzonitrile
CID 62493723
5-chloro-2-[(2-methoxyphenyl)methoxy]benzonitrile
CID 22661881
5-chloro-2-[2-(diethylamino)ethoxy]benzonitrile
CID 22685106
2-(2-amino-3-methylphenoxy)-5-chlorobenzonitrile
CID 62493170
2-(4-chloro-2-methylphenoxy)benzonitrile
CID 29271397
3-methoxy-2-[2-(2-methylphenoxy)ethoxy]benzonitrile
CID 22681564
4-chloro-2-(2,3-dimethylphenoxy)benzonitrile
CID 63511378
5-chloro-2-(furan-2-ylmethoxy)benzonitrile
CID 22661920

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(2-methylphenoxy)ethoxy]benzonitrile?
The IUPAC name of 5-chloro-2-[2-(2-methylphenoxy)ethoxy]benzonitrile (CID 22682440) is 5-chloro-2-[2-(2-methylphenoxy)ethoxy]benzonitrile.
What is the SMILES notation for 5-chloro-2-[2-(2-methylphenoxy)ethoxy]benzonitrile?
The canonical SMILES for 5-chloro-2-[2-(2-methylphenoxy)ethoxy]benzonitrile is Cc1ccccc1OCCOc1ccc(Cl)cc1C#N.
What is the InChIKey of 5-chloro-2-[2-(2-methylphenoxy)ethoxy]benzonitrile?
The InChIKey is BJHPXTHMVAFZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2/c1-12-4-2-3-5-15(12)19-8-9-20-16-7-6-14(17)10-13(16)11-18/h2-7,10H,8-9H2,1H3.
What are the key properties of 5-chloro-2-[2-(2-methylphenoxy)ethoxy]benzonitrile?
5-chloro-2-[2-(2-methylphenoxy)ethoxy]benzonitrile has a molecular weight of 287.75 g/mol, XLogP of 3.98, 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-(2-methylphenoxy)ethoxy]benzonitrile is sourced from PubChem (CID 22682440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).