4-methylbenzonitrile

C8H7N — CID 7724

IUPAC4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1
InChIInChI=1S/C8H7N/c1-7-2-4-8(6-9)5-3-7/h2-5H,1H3
InChIKeyVCZNNAKNUVJVGX-UHFFFAOYSA-N
MW117.15 g/mol
LogP1.87
Rot. Bonds

About 4-methylbenzonitrile

4-methylbenzonitrile (PubChem CID 7724) has the molecular formula C8H7N and a molecular weight of 117.15 g/mol. Its IUPAC name is 4-methylbenzonitrile.

Molecular Properties

Compound Name4-methylbenzonitrile
PubChem CID7724
Molecular FormulaC8H7N
Molecular Weight117.15 g/mol
Exact Mass117.06
IUPAC Name4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1
InChIInChI=1S/C8H7N/c1-7-2-4-8(6-9)5-3-7/h2-5H,1H3
InChIKeyVCZNNAKNUVJVGX-UHFFFAOYSA-N
XLogP1.87
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.15
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzonitrile?
The IUPAC name of 4-methylbenzonitrile (CID 7724) is 4-methylbenzonitrile.
What is the SMILES notation for 4-methylbenzonitrile?
The canonical SMILES for 4-methylbenzonitrile is Cc1ccc(C#N)cc1.
What is the InChIKey of 4-methylbenzonitrile?
The InChIKey is VCZNNAKNUVJVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N/c1-7-2-4-8(6-9)5-3-7/h2-5H,1H3.
What are the key properties of 4-methylbenzonitrile?
4-methylbenzonitrile has a molecular weight of 117.15 g/mol, XLogP of 1.87, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzonitrile is sourced from PubChem (CID 7724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).