2-(3,4-dichlorophenyl)-5-(oxan-2-yl)-3-oxopentanenitrile

C16H17Cl2NO2 — CID 63952950

IUPAC2-(3,4-dichlorophenyl)-5-(oxan-2-yl)-3-oxopentanenitrile
SMILESN#CC(C(=O)CCC1CCCCO1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H17Cl2NO2/c17-14-6-4-11(9-15(14)18)13(10-19)16(20)7-5-12-3-1-2-8-21-12/h4,6,9,12-13H,1-3,5,7-8H2
InChIKeyZZNKIHLXAVALEX-UHFFFAOYSA-N
MW326.22 g/mol
LogP4.52
Rot. Bonds5

About 2-(3,4-dichlorophenyl)-5-(oxan-2-yl)-3-oxopentanenitrile

2-(3,4-dichlorophenyl)-5-(oxan-2-yl)-3-oxopentanenitrile (PubChem CID 63952950) has the molecular formula C16H17Cl2NO2 and a molecular weight of 326.22 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-5-(oxan-2-yl)-3-oxopentanenitrile.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-5-(oxan-2-yl)-3-oxopentanenitrile
PubChem CID63952950
Molecular FormulaC16H17Cl2NO2
Molecular Weight326.22 g/mol
Exact Mass325.06
IUPAC Name2-(3,4-dichlorophenyl)-5-(oxan-2-yl)-3-oxopentanenitrile
SMILESN#CC(C(=O)CCC1CCCCO1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H17Cl2NO2/c17-14-6-4-11(9-15(14)18)13(10-19)16(20)7-5-12-3-1-2-8-21-12/h4,6,9,12-13H,1-3,5,7-8H2
InChIKeyZZNKIHLXAVALEX-UHFFFAOYSA-N
XLogP4.52
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chlorophenyl)-3-oxo-5-(oxolan-2-yl)pentanenitrile
CID 65155584
2-[3-bromo-3-(3,4-dichlorophenyl)propyl]oxane
CID 63953389
1-(3,4-dichlorophenyl)-3-(oxolan-2-yl)propan-1-one
CID 65155022
2-(4-chlorophenyl)-3-oxo-4-(oxolan-2-yl)butanenitrile
CID 65155523
2-(4-chlorophenyl)-5-cyclopentyl-3-oxopentanenitrile
CID 43156875
2-(3,4-dichlorophenyl)-3-oxoundecanenitrile
CID 65427682
3-(oxan-2-yl)-1-(4-propan-2-ylphenyl)propan-1-one
CID 63953733
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-4-(oxolan-2-yl)butanenitrile
CID 65155218
(2S)-2-(3,4-dichlorophenyl)-3-oxobutanenitrile
CID 86325553
1-chloro-4-(oxolan-2-yl)-1-phenylbutan-2-one
CID 81236403
1-(3,4-dichlorophenyl)-5-(oxolan-2-yl)pentan-2-one
CID 65167105
5-cyclopentyl-2-(3-methylphenyl)-3-oxopentanenitrile
CID 62828902

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-5-(oxan-2-yl)-3-oxopentanenitrile?
The IUPAC name of 2-(3,4-dichlorophenyl)-5-(oxan-2-yl)-3-oxopentanenitrile (CID 63952950) is 2-(3,4-dichlorophenyl)-5-(oxan-2-yl)-3-oxopentanenitrile.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-5-(oxan-2-yl)-3-oxopentanenitrile?
The canonical SMILES for 2-(3,4-dichlorophenyl)-5-(oxan-2-yl)-3-oxopentanenitrile is N#CC(C(=O)CCC1CCCCO1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-5-(oxan-2-yl)-3-oxopentanenitrile?
The InChIKey is ZZNKIHLXAVALEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO2/c17-14-6-4-11(9-15(14)18)13(10-19)16(20)7-5-12-3-1-2-8-21-12/h4,6,9,12-13H,1-3,5,7-8H2.
What are the key properties of 2-(3,4-dichlorophenyl)-5-(oxan-2-yl)-3-oxopentanenitrile?
2-(3,4-dichlorophenyl)-5-(oxan-2-yl)-3-oxopentanenitrile has a molecular weight of 326.22 g/mol, XLogP of 4.52, 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)-5-(oxan-2-yl)-3-oxopentanenitrile is sourced from PubChem (CID 63952950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).