4-(3,4-dichlorophenoxy)-2-ethyl-2-pyridin-3-ylbutanenitrile

C17H16Cl2N2O — CID 14550729

IUPAC4-(3,4-dichlorophenoxy)-2-ethyl-2-pyridin-3-ylbutanenitrile
SMILESCCC(C#N)(CCOc1ccc(Cl)c(Cl)c1)c1cccnc1
InChIInChI=1S/C17H16Cl2N2O/c1-2-17(12-20,13-4-3-8-21-11-13)7-9-22-14-5-6-15(18)16(19)10-14/h3-6,8,10-11H,2,7,9H2,1H3
InChIKeyNYEVQTSIYMGAFR-UHFFFAOYSA-N
MW335.23 g/mol
LogP5.03
Rot. Bonds6

About 4-(3,4-dichlorophenoxy)-2-ethyl-2-pyridin-3-ylbutanenitrile

4-(3,4-dichlorophenoxy)-2-ethyl-2-pyridin-3-ylbutanenitrile (PubChem CID 14550729) has the molecular formula C17H16Cl2N2O and a molecular weight of 335.23 g/mol. Its IUPAC name is 4-(3,4-dichlorophenoxy)-2-ethyl-2-pyridin-3-ylbutanenitrile.

Molecular Properties

Compound Name4-(3,4-dichlorophenoxy)-2-ethyl-2-pyridin-3-ylbutanenitrile
PubChem CID14550729
Molecular FormulaC17H16Cl2N2O
Molecular Weight335.23 g/mol
Exact Mass334.06
IUPAC Name4-(3,4-dichlorophenoxy)-2-ethyl-2-pyridin-3-ylbutanenitrile
SMILESCCC(C#N)(CCOc1ccc(Cl)c(Cl)c1)c1cccnc1
InChIInChI=1S/C17H16Cl2N2O/c1-2-17(12-20,13-4-3-8-21-11-13)7-9-22-14-5-6-15(18)16(19)10-14/h3-6,8,10-11H,2,7,9H2,1H3
InChIKeyNYEVQTSIYMGAFR-UHFFFAOYSA-N
XLogP5.03
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.23
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenoxy)-2-ethyl-2-pyridin-3-ylbutanenitrile?
The IUPAC name of 4-(3,4-dichlorophenoxy)-2-ethyl-2-pyridin-3-ylbutanenitrile (CID 14550729) is 4-(3,4-dichlorophenoxy)-2-ethyl-2-pyridin-3-ylbutanenitrile.
What is the SMILES notation for 4-(3,4-dichlorophenoxy)-2-ethyl-2-pyridin-3-ylbutanenitrile?
The canonical SMILES for 4-(3,4-dichlorophenoxy)-2-ethyl-2-pyridin-3-ylbutanenitrile is CCC(C#N)(CCOc1ccc(Cl)c(Cl)c1)c1cccnc1.
What is the InChIKey of 4-(3,4-dichlorophenoxy)-2-ethyl-2-pyridin-3-ylbutanenitrile?
The InChIKey is NYEVQTSIYMGAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O/c1-2-17(12-20,13-4-3-8-21-11-13)7-9-22-14-5-6-15(18)16(19)10-14/h3-6,8,10-11H,2,7,9H2,1H3.
What are the key properties of 4-(3,4-dichlorophenoxy)-2-ethyl-2-pyridin-3-ylbutanenitrile?
4-(3,4-dichlorophenoxy)-2-ethyl-2-pyridin-3-ylbutanenitrile has a molecular weight of 335.23 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenoxy)-2-ethyl-2-pyridin-3-ylbutanenitrile is sourced from PubChem (CID 14550729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).