5-(3,4-dimethylphenyl)-2-methylbenzonitrile

C16H15N — CID 138665963

IUPAC5-(3,4-dimethylphenyl)-2-methylbenzonitrile
SMILESCc1ccc(-c2ccc(C)c(C#N)c2)cc1C
InChIInChI=1S/C16H15N/c1-11-4-6-14(8-13(11)3)15-7-5-12(2)16(9-15)10-17/h4-9H,1-3H3
InChIKeyDJSDPRHGSGIAGC-UHFFFAOYSA-N
MW221.30 g/mol
LogP4.15
Rot. Bonds1

About 5-(3,4-dimethylphenyl)-2-methylbenzonitrile

5-(3,4-dimethylphenyl)-2-methylbenzonitrile (PubChem CID 138665963) has the molecular formula C16H15N and a molecular weight of 221.30 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-2-methylbenzonitrile.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-2-methylbenzonitrile
PubChem CID138665963
Molecular FormulaC16H15N
Molecular Weight221.30 g/mol
Exact Mass221.12
IUPAC Name5-(3,4-dimethylphenyl)-2-methylbenzonitrile
SMILESCc1ccc(-c2ccc(C)c(C#N)c2)cc1C
InChIInChI=1S/C16H15N/c1-11-4-6-14(8-13(11)3)15-7-5-12(2)16(9-15)10-17/h4-9H,1-3H3
InChIKeyDJSDPRHGSGIAGC-UHFFFAOYSA-N
XLogP4.15
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-2-methylbenzonitrile?
The IUPAC name of 5-(3,4-dimethylphenyl)-2-methylbenzonitrile (CID 138665963) is 5-(3,4-dimethylphenyl)-2-methylbenzonitrile.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-2-methylbenzonitrile?
The canonical SMILES for 5-(3,4-dimethylphenyl)-2-methylbenzonitrile is Cc1ccc(-c2ccc(C)c(C#N)c2)cc1C.
What is the InChIKey of 5-(3,4-dimethylphenyl)-2-methylbenzonitrile?
The InChIKey is DJSDPRHGSGIAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N/c1-11-4-6-14(8-13(11)3)15-7-5-12(2)16(9-15)10-17/h4-9H,1-3H3.
What are the key properties of 5-(3,4-dimethylphenyl)-2-methylbenzonitrile?
5-(3,4-dimethylphenyl)-2-methylbenzonitrile has a molecular weight of 221.30 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-2-methylbenzonitrile is sourced from PubChem (CID 138665963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).