2-(4-chlorophenyl)-4-methoxybutanenitrile

C11H12ClNO — CID 56851827

IUPAC2-(4-chlorophenyl)-4-methoxybutanenitrile
SMILESCOCCC(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNO/c1-14-7-6-10(8-13)9-2-4-11(12)5-3-9/h2-5,10H,6-7H2,1H3
InChIKeyMCYSDIKWZUXELK-UHFFFAOYSA-N
MW209.68 g/mol
LogP2.98
Rot. Bonds4

About 2-(4-chlorophenyl)-4-methoxybutanenitrile

2-(4-chlorophenyl)-4-methoxybutanenitrile (PubChem CID 56851827) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-methoxybutanenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-methoxybutanenitrile
PubChem CID56851827
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC Name2-(4-chlorophenyl)-4-methoxybutanenitrile
SMILESCOCCC(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNO/c1-14-7-6-10(8-13)9-2-4-11(12)5-3-9/h2-5,10H,6-7H2,1H3
InChIKeyMCYSDIKWZUXELK-UHFFFAOYSA-N
XLogP2.98
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-methoxybutanenitrile?
The IUPAC name of 2-(4-chlorophenyl)-4-methoxybutanenitrile (CID 56851827) is 2-(4-chlorophenyl)-4-methoxybutanenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-4-methoxybutanenitrile?
The canonical SMILES for 2-(4-chlorophenyl)-4-methoxybutanenitrile is COCCC(C#N)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-methoxybutanenitrile?
The InChIKey is MCYSDIKWZUXELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO/c1-14-7-6-10(8-13)9-2-4-11(12)5-3-9/h2-5,10H,6-7H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-4-methoxybutanenitrile?
2-(4-chlorophenyl)-4-methoxybutanenitrile has a molecular weight of 209.68 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-methoxybutanenitrile is sourced from PubChem (CID 56851827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).