4-[(4-cyanophenyl)methoxymethyl]benzonitrile

C16H12N2O — CID 13117974

IUPAC4-[(4-cyanophenyl)methoxymethyl]benzonitrile
SMILESN#Cc1ccc(COCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C16H12N2O/c17-9-13-1-5-15(6-2-13)11-19-12-16-7-3-14(10-18)4-8-16/h1-8H,11-12H2
InChIKeyGYAVWCQUWMBKPL-UHFFFAOYSA-N
MW248.28 g/mol
LogP3.15
Rot. Bonds4

About 4-[(4-cyanophenyl)methoxymethyl]benzonitrile

4-[(4-cyanophenyl)methoxymethyl]benzonitrile (PubChem CID 13117974) has the molecular formula C16H12N2O and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-[(4-cyanophenyl)methoxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-cyanophenyl)methoxymethyl]benzonitrile
PubChem CID13117974
Molecular FormulaC16H12N2O
Molecular Weight248.28 g/mol
Exact Mass248.09
IUPAC Name4-[(4-cyanophenyl)methoxymethyl]benzonitrile
SMILESN#Cc1ccc(COCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C16H12N2O/c17-9-13-1-5-15(6-2-13)11-19-12-16-7-3-14(10-18)4-8-16/h1-8H,11-12H2
InChIKeyGYAVWCQUWMBKPL-UHFFFAOYSA-N
XLogP3.15
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanophenyl)methoxymethyl]benzonitrile?
The IUPAC name of 4-[(4-cyanophenyl)methoxymethyl]benzonitrile (CID 13117974) is 4-[(4-cyanophenyl)methoxymethyl]benzonitrile.
What is the SMILES notation for 4-[(4-cyanophenyl)methoxymethyl]benzonitrile?
The canonical SMILES for 4-[(4-cyanophenyl)methoxymethyl]benzonitrile is N#Cc1ccc(COCc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[(4-cyanophenyl)methoxymethyl]benzonitrile?
The InChIKey is GYAVWCQUWMBKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O/c17-9-13-1-5-15(6-2-13)11-19-12-16-7-3-14(10-18)4-8-16/h1-8H,11-12H2.
What are the key properties of 4-[(4-cyanophenyl)methoxymethyl]benzonitrile?
4-[(4-cyanophenyl)methoxymethyl]benzonitrile has a molecular weight of 248.28 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyanophenyl)methoxymethyl]benzonitrile is sourced from PubChem (CID 13117974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).