4-[(3-cyanophenoxy)methyl]-3-methylbenzonitrile

C16H12N2O — CID 114481500

IUPAC4-[(3-cyanophenoxy)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1COc1cccc(C#N)c1
InChIInChI=1S/C16H12N2O/c1-12-7-14(10-18)5-6-15(12)11-19-16-4-2-3-13(8-16)9-17/h2-8H,11H2,1H3
InChIKeyYMTUTSPJDREEMT-UHFFFAOYSA-N
MW248.28 g/mol
LogP3.32
Rot. Bonds3

About 4-[(3-cyanophenoxy)methyl]-3-methylbenzonitrile

4-[(3-cyanophenoxy)methyl]-3-methylbenzonitrile (PubChem CID 114481500) has the molecular formula C16H12N2O and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-[(3-cyanophenoxy)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(3-cyanophenoxy)methyl]-3-methylbenzonitrile
PubChem CID114481500
Molecular FormulaC16H12N2O
Molecular Weight248.28 g/mol
Exact Mass248.09
IUPAC Name4-[(3-cyanophenoxy)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1COc1cccc(C#N)c1
InChIInChI=1S/C16H12N2O/c1-12-7-14(10-18)5-6-15(12)11-19-16-4-2-3-13(8-16)9-17/h2-8H,11H2,1H3
InChIKeyYMTUTSPJDREEMT-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-[(1R)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile
CID 104930193
4-[[3-(2-aminopropyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114485078
3-methyl-4-[(3-nitrophenoxy)methyl]benzonitrile
CID 114481581
4-[(4-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481488
4-[(4-bromophenoxy)methyl]-3-methylbenzonitrile
CID 114481475
4-[(4-chloro-3-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481523
4-[[4-(bromomethyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114484338
3-[(2,4,6-trimethylphenyl)methoxy]benzonitrile
CID 55070484
4-[(2,6-dimethoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481454
4-[(4-bromo-3-fluorophenoxy)methyl]-3-methylbenzonitrile
CID 114481636
4-[(4-chloro-3-fluorophenoxy)methyl]-3-methylbenzonitrile
CID 114481658
4-[[4-(ethylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114479463

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyanophenoxy)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(3-cyanophenoxy)methyl]-3-methylbenzonitrile (CID 114481500) is 4-[(3-cyanophenoxy)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(3-cyanophenoxy)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(3-cyanophenoxy)methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1COc1cccc(C#N)c1.
What is the InChIKey of 4-[(3-cyanophenoxy)methyl]-3-methylbenzonitrile?
The InChIKey is YMTUTSPJDREEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O/c1-12-7-14(10-18)5-6-15(12)11-19-16-4-2-3-13(8-16)9-17/h2-8H,11H2,1H3.
What are the key properties of 4-[(3-cyanophenoxy)methyl]-3-methylbenzonitrile?
4-[(3-cyanophenoxy)methyl]-3-methylbenzonitrile has a molecular weight of 248.28 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyanophenoxy)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114481500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).