2-(4-chlorophenyl)-5-methoxypentanenitrile

C12H14ClNO — CID 119031154

IUPAC2-(4-chlorophenyl)-5-methoxypentanenitrile
SMILESCOCCCC(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO/c1-15-8-2-3-11(9-14)10-4-6-12(13)7-5-10/h4-7,11H,2-3,8H2,1H3
InChIKeyHGRDTAKFSNMXMY-UHFFFAOYSA-N
MW223.70 g/mol
LogP3.37
Rot. Bonds5

About 2-(4-chlorophenyl)-5-methoxypentanenitrile

2-(4-chlorophenyl)-5-methoxypentanenitrile (PubChem CID 119031154) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-methoxypentanenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-methoxypentanenitrile
PubChem CID119031154
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC Name2-(4-chlorophenyl)-5-methoxypentanenitrile
SMILESCOCCCC(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO/c1-15-8-2-3-11(9-14)10-4-6-12(13)7-5-10/h4-7,11H,2-3,8H2,1H3
InChIKeyHGRDTAKFSNMXMY-UHFFFAOYSA-N
XLogP3.37
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-methoxypentanenitrile?
The IUPAC name of 2-(4-chlorophenyl)-5-methoxypentanenitrile (CID 119031154) is 2-(4-chlorophenyl)-5-methoxypentanenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-5-methoxypentanenitrile?
The canonical SMILES for 2-(4-chlorophenyl)-5-methoxypentanenitrile is COCCCC(C#N)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-methoxypentanenitrile?
The InChIKey is HGRDTAKFSNMXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO/c1-15-8-2-3-11(9-14)10-4-6-12(13)7-5-10/h4-7,11H,2-3,8H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-5-methoxypentanenitrile?
2-(4-chlorophenyl)-5-methoxypentanenitrile has a molecular weight of 223.70 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-methoxypentanenitrile is sourced from PubChem (CID 119031154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).