2-[4-(cyanomethyl)phenoxy]-5-methylbenzonitrile

C16H12N2O — CID 107928072

IUPAC2-[4-(cyanomethyl)phenoxy]-5-methylbenzonitrile
SMILESCc1ccc(Oc2ccc(CC#N)cc2)c(C#N)c1
InChIInChI=1S/C16H12N2O/c1-12-2-7-16(14(10-12)11-18)19-15-5-3-13(4-6-15)8-9-17/h2-7,10H,8H2,1H3
InChIKeyMOXYYWYDHZDJKX-UHFFFAOYSA-N
MW248.28 g/mol
LogP3.73
Rot. Bonds3

About 2-[4-(cyanomethyl)phenoxy]-5-methylbenzonitrile

2-[4-(cyanomethyl)phenoxy]-5-methylbenzonitrile (PubChem CID 107928072) has the molecular formula C16H12N2O and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-[4-(cyanomethyl)phenoxy]-5-methylbenzonitrile.

Molecular Properties

Compound Name2-[4-(cyanomethyl)phenoxy]-5-methylbenzonitrile
PubChem CID107928072
Molecular FormulaC16H12N2O
Molecular Weight248.28 g/mol
Exact Mass248.09
IUPAC Name2-[4-(cyanomethyl)phenoxy]-5-methylbenzonitrile
SMILESCc1ccc(Oc2ccc(CC#N)cc2)c(C#N)c1
InChIInChI=1S/C16H12N2O/c1-12-2-7-16(14(10-12)11-18)19-15-5-3-13(4-6-15)8-9-17/h2-7,10H,8H2,1H3
InChIKeyMOXYYWYDHZDJKX-UHFFFAOYSA-N
XLogP3.73
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-(cyanomethyl)phenoxy]-5-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-2-(3-methylphenoxy)benzonitrile
CID 107928086
2-(2,4-dimethylphenoxy)-5-methylbenzonitrile
CID 107928070
3-[4-(cyanomethyl)phenoxy]pyridine-4-carbonitrile
CID 114287836
2-(4-ethyl-2-methoxyphenoxy)-5-methylbenzonitrile
CID 107928298
2-(3-ethoxyphenoxy)-5-methylbenzonitrile
CID 107928195
4-[4-(cyanomethyl)phenoxy]-3-fluorobenzonitrile
CID 43657432
2-[3-(2-cyano-4-methylphenoxy)phenyl]acetic acid
CID 107931905
2-(2-chloro-5-methylphenoxy)-5-methylbenzonitrile
CID 107928144
2-(4-methoxy-3-nitrophenoxy)-5-methylbenzonitrile
CID 107928276
2-(3-bromo-5-fluorophenoxy)-5-methylbenzonitrile
CID 107928233
2-[4-(4-acetyl-2-nitrophenoxy)phenyl]acetonitrile
CID 9108631
2-(4-ethyl-2-nitrophenoxy)-5-methylbenzonitrile
CID 107928213

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyanomethyl)phenoxy]-5-methylbenzonitrile?
The IUPAC name of 2-[4-(cyanomethyl)phenoxy]-5-methylbenzonitrile (CID 107928072) is 2-[4-(cyanomethyl)phenoxy]-5-methylbenzonitrile.
What is the SMILES notation for 2-[4-(cyanomethyl)phenoxy]-5-methylbenzonitrile?
The canonical SMILES for 2-[4-(cyanomethyl)phenoxy]-5-methylbenzonitrile is Cc1ccc(Oc2ccc(CC#N)cc2)c(C#N)c1.
What is the InChIKey of 2-[4-(cyanomethyl)phenoxy]-5-methylbenzonitrile?
The InChIKey is MOXYYWYDHZDJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O/c1-12-2-7-16(14(10-12)11-18)19-15-5-3-13(4-6-15)8-9-17/h2-7,10H,8H2,1H3.
What are the key properties of 2-[4-(cyanomethyl)phenoxy]-5-methylbenzonitrile?
2-[4-(cyanomethyl)phenoxy]-5-methylbenzonitrile has a molecular weight of 248.28 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyanomethyl)phenoxy]-5-methylbenzonitrile is sourced from PubChem (CID 107928072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).