2-(3,4-dichlorophenyl)-5-(oxan-4-yloxy)pentanenitrile

C16H19Cl2NO2 — CID 15887651

IUPAC2-(3,4-dichlorophenyl)-5-(oxan-4-yloxy)pentanenitrile
SMILESN#CC(CCCOC1CCOCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H19Cl2NO2/c17-15-4-3-12(10-16(15)18)13(11-19)2-1-7-21-14-5-8-20-9-6-14/h3-4,10,13-14H,1-2,5-9H2
InChIKeyKNMBSGLEDJOALU-UHFFFAOYSA-N
MW328.24 g/mol
LogP4.58
Rot. Bonds6

About 2-(3,4-dichlorophenyl)-5-(oxan-4-yloxy)pentanenitrile

2-(3,4-dichlorophenyl)-5-(oxan-4-yloxy)pentanenitrile (PubChem CID 15887651) has the molecular formula C16H19Cl2NO2 and a molecular weight of 328.24 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-5-(oxan-4-yloxy)pentanenitrile.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-5-(oxan-4-yloxy)pentanenitrile
PubChem CID15887651
Molecular FormulaC16H19Cl2NO2
Molecular Weight328.24 g/mol
Exact Mass327.08
IUPAC Name2-(3,4-dichlorophenyl)-5-(oxan-4-yloxy)pentanenitrile
SMILESN#CC(CCCOC1CCOCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H19Cl2NO2/c17-15-4-3-12(10-16(15)18)13(11-19)2-1-7-21-14-5-8-20-9-6-14/h3-4,10,13-14H,1-2,5-9H2
InChIKeyKNMBSGLEDJOALU-UHFFFAOYSA-N
XLogP4.58
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3,4-dichlorophenyl)-5-(oxan-4-yloxy)pentanenitrile?
The IUPAC name of 2-(3,4-dichlorophenyl)-5-(oxan-4-yloxy)pentanenitrile (CID 15887651) is 2-(3,4-dichlorophenyl)-5-(oxan-4-yloxy)pentanenitrile.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-5-(oxan-4-yloxy)pentanenitrile?
The canonical SMILES for 2-(3,4-dichlorophenyl)-5-(oxan-4-yloxy)pentanenitrile is N#CC(CCCOC1CCOCC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-5-(oxan-4-yloxy)pentanenitrile?
The InChIKey is KNMBSGLEDJOALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2NO2/c17-15-4-3-12(10-16(15)18)13(11-19)2-1-7-21-14-5-8-20-9-6-14/h3-4,10,13-14H,1-2,5-9H2.
What are the key properties of 2-(3,4-dichlorophenyl)-5-(oxan-4-yloxy)pentanenitrile?
2-(3,4-dichlorophenyl)-5-(oxan-4-yloxy)pentanenitrile has a molecular weight of 328.24 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-5-(oxan-4-yloxy)pentanenitrile is sourced from PubChem (CID 15887651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).