2-[(4-cyanophenyl)methyl]-6-methylbenzonitrile

C16H12N2 — CID 170289973

IUPAC2-[(4-cyanophenyl)methyl]-6-methylbenzonitrile
SMILESCc1cccc(Cc2ccc(C#N)cc2)c1C#N
InChIInChI=1S/C16H12N2/c1-12-3-2-4-15(16(12)11-18)9-13-5-7-14(10-17)8-6-13/h2-8H,9H2,1H3
InChIKeyRDHKHAWUMCYRPZ-UHFFFAOYSA-N
MW232.29 g/mol
LogP3.33
Rot. Bonds2

About 2-[(4-cyanophenyl)methyl]-6-methylbenzonitrile

2-[(4-cyanophenyl)methyl]-6-methylbenzonitrile (PubChem CID 170289973) has the molecular formula C16H12N2 and a molecular weight of 232.29 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methyl]-6-methylbenzonitrile.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methyl]-6-methylbenzonitrile
PubChem CID170289973
Molecular FormulaC16H12N2
Molecular Weight232.29 g/mol
Exact Mass232.10
IUPAC Name2-[(4-cyanophenyl)methyl]-6-methylbenzonitrile
SMILESCc1cccc(Cc2ccc(C#N)cc2)c1C#N
InChIInChI=1S/C16H12N2/c1-12-3-2-4-15(16(12)11-18)9-13-5-7-14(10-17)8-6-13/h2-8H,9H2,1H3
InChIKeyRDHKHAWUMCYRPZ-UHFFFAOYSA-N
XLogP3.33
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methyl]-6-methylbenzonitrile?
The IUPAC name of 2-[(4-cyanophenyl)methyl]-6-methylbenzonitrile (CID 170289973) is 2-[(4-cyanophenyl)methyl]-6-methylbenzonitrile.
What is the SMILES notation for 2-[(4-cyanophenyl)methyl]-6-methylbenzonitrile?
The canonical SMILES for 2-[(4-cyanophenyl)methyl]-6-methylbenzonitrile is Cc1cccc(Cc2ccc(C#N)cc2)c1C#N.
What is the InChIKey of 2-[(4-cyanophenyl)methyl]-6-methylbenzonitrile?
The InChIKey is RDHKHAWUMCYRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2/c1-12-3-2-4-15(16(12)11-18)9-13-5-7-14(10-17)8-6-13/h2-8H,9H2,1H3.
What are the key properties of 2-[(4-cyanophenyl)methyl]-6-methylbenzonitrile?
2-[(4-cyanophenyl)methyl]-6-methylbenzonitrile has a molecular weight of 232.29 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methyl]-6-methylbenzonitrile is sourced from PubChem (CID 170289973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).