3-(2-chloro-5-methylphenyl)benzonitrile

C14H10ClN — CID 70699759

IUPAC3-(2-chloro-5-methylphenyl)benzonitrile
SMILESCc1ccc(Cl)c(-c2cccc(C#N)c2)c1
InChIInChI=1S/C14H10ClN/c1-10-5-6-14(15)13(7-10)12-4-2-3-11(8-12)9-16/h2-8H,1H3
InChIKeyQQBHRDQAVTUTHL-UHFFFAOYSA-N
MW227.69 g/mol
LogP4.19
Rot. Bonds1

About 3-(2-chloro-5-methylphenyl)benzonitrile

3-(2-chloro-5-methylphenyl)benzonitrile (PubChem CID 70699759) has the molecular formula C14H10ClN and a molecular weight of 227.69 g/mol. Its IUPAC name is 3-(2-chloro-5-methylphenyl)benzonitrile.

Molecular Properties

Compound Name3-(2-chloro-5-methylphenyl)benzonitrile
PubChem CID70699759
Molecular FormulaC14H10ClN
Molecular Weight227.69 g/mol
Exact Mass227.05
IUPAC Name3-(2-chloro-5-methylphenyl)benzonitrile
SMILESCc1ccc(Cl)c(-c2cccc(C#N)c2)c1
InChIInChI=1S/C14H10ClN/c1-10-5-6-14(15)13(7-10)12-4-2-3-11(8-12)9-16/h2-8H,1H3
InChIKeyQQBHRDQAVTUTHL-UHFFFAOYSA-N
XLogP4.19
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-methylphenyl)benzonitrile?
The IUPAC name of 3-(2-chloro-5-methylphenyl)benzonitrile (CID 70699759) is 3-(2-chloro-5-methylphenyl)benzonitrile.
What is the SMILES notation for 3-(2-chloro-5-methylphenyl)benzonitrile?
The canonical SMILES for 3-(2-chloro-5-methylphenyl)benzonitrile is Cc1ccc(Cl)c(-c2cccc(C#N)c2)c1.
What is the InChIKey of 3-(2-chloro-5-methylphenyl)benzonitrile?
The InChIKey is QQBHRDQAVTUTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN/c1-10-5-6-14(15)13(7-10)12-4-2-3-11(8-12)9-16/h2-8H,1H3.
What are the key properties of 3-(2-chloro-5-methylphenyl)benzonitrile?
3-(2-chloro-5-methylphenyl)benzonitrile has a molecular weight of 227.69 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-methylphenyl)benzonitrile is sourced from PubChem (CID 70699759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).