2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butanenitrile

C15H17Cl2NO2 — CID 15670807

IUPAC2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butanenitrile
SMILESN#CC(CCOC1CCCCO1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H17Cl2NO2/c16-13-5-4-11(9-14(13)17)12(10-18)6-8-20-15-3-1-2-7-19-15/h4-5,9,12,15H,1-3,6-8H2
InChIKeyQKSKKRXPQXKKIJ-UHFFFAOYSA-N
MW314.21 g/mol
LogP4.53
Rot. Bonds5

About 2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butanenitrile

2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butanenitrile (PubChem CID 15670807) has the molecular formula C15H17Cl2NO2 and a molecular weight of 314.21 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butanenitrile.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butanenitrile
PubChem CID15670807
Molecular FormulaC15H17Cl2NO2
Molecular Weight314.21 g/mol
Exact Mass313.06
IUPAC Name2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butanenitrile
SMILESN#CC(CCOC1CCCCO1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H17Cl2NO2/c16-13-5-4-11(9-14(13)17)12(10-18)6-8-20-15-3-1-2-7-19-15/h4-5,9,12,15H,1-3,6-8H2
InChIKeyQKSKKRXPQXKKIJ-UHFFFAOYSA-N
XLogP4.53
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butanenitrile?
The IUPAC name of 2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butanenitrile (CID 15670807) is 2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butanenitrile.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butanenitrile?
The canonical SMILES for 2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butanenitrile is N#CC(CCOC1CCCCO1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butanenitrile?
The InChIKey is QKSKKRXPQXKKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2NO2/c16-13-5-4-11(9-14(13)17)12(10-18)6-8-20-15-3-1-2-7-19-15/h4-5,9,12,15H,1-3,6-8H2.
What are the key properties of 2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butanenitrile?
2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butanenitrile has a molecular weight of 314.21 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butanenitrile is sourced from PubChem (CID 15670807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).