2-(4-chlorophenyl)-4-methylpentanenitrile

C12H14ClN — CID 56604822

IUPAC2-(4-chlorophenyl)-4-methylpentanenitrile
SMILESCC(C)CC(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClN/c1-9(2)7-11(8-14)10-3-5-12(13)6-4-10/h3-6,9,11H,7H2,1-2H3
InChIKeyGVOOXZOJYBJMQA-UHFFFAOYSA-N
MW207.70 g/mol
LogP3.99
Rot. Bonds3

About 2-(4-chlorophenyl)-4-methylpentanenitrile

2-(4-chlorophenyl)-4-methylpentanenitrile (PubChem CID 56604822) has the molecular formula C12H14ClN and a molecular weight of 207.70 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-methylpentanenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-methylpentanenitrile
PubChem CID56604822
Molecular FormulaC12H14ClN
Molecular Weight207.70 g/mol
Exact Mass207.08
IUPAC Name2-(4-chlorophenyl)-4-methylpentanenitrile
SMILESCC(C)CC(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClN/c1-9(2)7-11(8-14)10-3-5-12(13)6-4-10/h3-6,9,11H,7H2,1-2H3
InChIKeyGVOOXZOJYBJMQA-UHFFFAOYSA-N
XLogP3.99
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-methylpentanenitrile?
The IUPAC name of 2-(4-chlorophenyl)-4-methylpentanenitrile (CID 56604822) is 2-(4-chlorophenyl)-4-methylpentanenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-4-methylpentanenitrile?
The canonical SMILES for 2-(4-chlorophenyl)-4-methylpentanenitrile is CC(C)CC(C#N)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-methylpentanenitrile?
The InChIKey is GVOOXZOJYBJMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN/c1-9(2)7-11(8-14)10-3-5-12(13)6-4-10/h3-6,9,11H,7H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-4-methylpentanenitrile?
2-(4-chlorophenyl)-4-methylpentanenitrile has a molecular weight of 207.70 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-methylpentanenitrile is sourced from PubChem (CID 56604822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).