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

C16H19Cl2NO2 — CID 15381168

IUPAC2-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanenitrile
SMILESN#CC(CCCOC1CCCCO1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H19Cl2NO2/c17-14-7-6-12(10-15(14)18)13(11-19)4-3-9-21-16-5-1-2-8-20-16/h6-7,10,13,16H,1-5,8-9H2
InChIKeyNEFAIEDYPIIMCZ-UHFFFAOYSA-N
MW328.24 g/mol
LogP4.92
Rot. Bonds6

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

2-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanenitrile (PubChem CID 15381168) has the molecular formula C16H19Cl2NO2 and a molecular weight of 328.24 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanenitrile.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanenitrile
PubChem CID15381168
Molecular FormulaC16H19Cl2NO2
Molecular Weight328.24 g/mol
Exact Mass327.08
IUPAC Name2-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanenitrile
SMILESN#CC(CCCOC1CCCCO1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H19Cl2NO2/c17-14-7-6-12(10-15(14)18)13(11-19)4-3-9-21-16-5-1-2-8-20-16/h6-7,10,13,16H,1-5,8-9H2
InChIKeyNEFAIEDYPIIMCZ-UHFFFAOYSA-N
XLogP4.92
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 ≤ 54.92
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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Related Compounds

2-(3-Chloro-4-fluorophenyl)-4-(oxan-2-yloxy)butanenitrile
CID 68653728
2-[2-(3,4-Dichlorophenyl)ethyl]-5-(2-fluoroethyl)-1,3-dioxane
CID 86199841
3,3-Dimethoxy-2-[(3,4,5-trichlorophenyl)methyl]propanenitrile
CID 119082199
Ethyl 4-cyano-4-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoate
CID 10949707
Benzenebutanoic acid, 3,4-dichloro-gamma-cyano-gamma-[3-[(tetrahydro-2h-pyran-2-yl)oxy]propyl]-, ethyl ester
CID 12017070
8-(3,4-Dichlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
CID 12595551
2-(3,4-Dichlorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)butanenitrile
CID 15381165
2-(3,4-Dichlorophenyl)-2-(hydroxymethyl)-5-(oxan-2-yloxy)pentanenitrile
CID 15381169
2-(3-Cyano-3-(3,4-dichlorophenyl)propyl)oxytetrahydropyran
CID 15670807
2-(3-(3,4-Dichlorophenyl)-4-aminobutyl)oxytetrahydropyran
CID 15670808
2-(3,4-Dichloro-phenyl)-5-(tetrahydro-pyran-4-yloxy)-pentanenitrile
CID 15887651
3-Cyano-3-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanoic acid
CID 18333275

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanenitrile?
The IUPAC name of 2-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanenitrile (CID 15381168) is 2-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanenitrile.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanenitrile?
The canonical SMILES for 2-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanenitrile is N#CC(CCCOC1CCCCO1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanenitrile?
The InChIKey is NEFAIEDYPIIMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2NO2/c17-14-7-6-12(10-15(14)18)13(11-19)4-3-9-21-16-5-1-2-8-20-16/h6-7,10,13,16H,1-5,8-9H2.
What are the key properties of 2-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanenitrile?
2-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanenitrile has a molecular weight of 328.24 g/mol, XLogP of 4.92, 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-2-yloxy)pentanenitrile is sourced from PubChem (CID 15381168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).