3-[2-cyano-2-(2-methoxy-5-methylphenyl)ethyl]benzonitrile

C18H16N2O — CID 82140953

IUPAC3-[2-cyano-2-(2-methoxy-5-methylphenyl)ethyl]benzonitrile
SMILESCOc1ccc(C)cc1C(C#N)Cc1cccc(C#N)c1
InChIInChI=1S/C18H16N2O/c1-13-6-7-18(21-2)17(8-13)16(12-20)10-14-4-3-5-15(9-14)11-19/h3-9,16H,10H2,1-2H3
InChIKeyXBIHOUAINKAIPR-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.73
Rot. Bonds4

About 3-[2-cyano-2-(2-methoxy-5-methylphenyl)ethyl]benzonitrile

3-[2-cyano-2-(2-methoxy-5-methylphenyl)ethyl]benzonitrile (PubChem CID 82140953) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[2-cyano-2-(2-methoxy-5-methylphenyl)ethyl]benzonitrile.

Molecular Properties

Compound Name3-[2-cyano-2-(2-methoxy-5-methylphenyl)ethyl]benzonitrile
PubChem CID82140953
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name3-[2-cyano-2-(2-methoxy-5-methylphenyl)ethyl]benzonitrile
SMILESCOc1ccc(C)cc1C(C#N)Cc1cccc(C#N)c1
InChIInChI=1S/C18H16N2O/c1-13-6-7-18(21-2)17(8-13)16(12-20)10-14-4-3-5-15(9-14)11-19/h3-9,16H,10H2,1-2H3
InChIKeyXBIHOUAINKAIPR-UHFFFAOYSA-N
XLogP3.73
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-cyano-2-(2-methoxy-5-propan-2-ylphenyl)ethyl]benzonitrile
CID 82140951
3-[2-cyano-2-(2-fluorophenyl)ethyl]benzonitrile
CID 82140928
3-[[(2-methoxy-5-methylphenyl)methyl-methylamino]methyl]benzonitrile
CID 51224116
3-[3-amino-2-(5-fluoro-2-methoxyphenyl)propyl]benzonitrile
CID 82140996
3-[3-(dimethylamino)phenyl]-2-(2-methoxyphenyl)propanenitrile
CID 82141211
3-[3-amino-2-(2,5-dimethylphenyl)propyl]benzonitrile
CID 82140987
3-(3-ethyl-4-methoxyphenyl)-2-(2-methylphenyl)propanenitrile
CID 82141674
3-(2-methoxy-5-methylphenyl)benzonitrile
CID 39245698
3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)propanenitrile
CID 82140609
3-(3-cyanophenyl)-2-(2-methoxy-5-propan-2-ylphenyl)propanoic acid
CID 82140909
3-(2-methylpropyl)benzonitrile
CID 19024755
3-[3-amino-2-(2,4-dimethoxyphenyl)propyl]benzonitrile
CID 82140994

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyano-2-(2-methoxy-5-methylphenyl)ethyl]benzonitrile?
The IUPAC name of 3-[2-cyano-2-(2-methoxy-5-methylphenyl)ethyl]benzonitrile (CID 82140953) is 3-[2-cyano-2-(2-methoxy-5-methylphenyl)ethyl]benzonitrile.
What is the SMILES notation for 3-[2-cyano-2-(2-methoxy-5-methylphenyl)ethyl]benzonitrile?
The canonical SMILES for 3-[2-cyano-2-(2-methoxy-5-methylphenyl)ethyl]benzonitrile is COc1ccc(C)cc1C(C#N)Cc1cccc(C#N)c1.
What is the InChIKey of 3-[2-cyano-2-(2-methoxy-5-methylphenyl)ethyl]benzonitrile?
The InChIKey is XBIHOUAINKAIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O/c1-13-6-7-18(21-2)17(8-13)16(12-20)10-14-4-3-5-15(9-14)11-19/h3-9,16H,10H2,1-2H3.
What are the key properties of 3-[2-cyano-2-(2-methoxy-5-methylphenyl)ethyl]benzonitrile?
3-[2-cyano-2-(2-methoxy-5-methylphenyl)ethyl]benzonitrile has a molecular weight of 276.34 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyano-2-(2-methoxy-5-methylphenyl)ethyl]benzonitrile is sourced from PubChem (CID 82140953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).