2-(4-chlorophenyl)-3-oxo-4-(oxolan-2-yl)butanenitrile

C14H14ClNO2 — CID 65155523

IUPAC2-(4-chlorophenyl)-3-oxo-4-(oxolan-2-yl)butanenitrile
SMILESN#CC(C(=O)CC1CCCO1)c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClNO2/c15-11-5-3-10(4-6-11)13(9-16)14(17)8-12-2-1-7-18-12/h3-6,12-13H,1-2,7-8H2
InChIKeyMMIFKJTYLCFPCW-UHFFFAOYSA-N
MW263.72 g/mol
LogP3.09
Rot. Bonds4

About 2-(4-chlorophenyl)-3-oxo-4-(oxolan-2-yl)butanenitrile

2-(4-chlorophenyl)-3-oxo-4-(oxolan-2-yl)butanenitrile (PubChem CID 65155523) has the molecular formula C14H14ClNO2 and a molecular weight of 263.72 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-oxo-4-(oxolan-2-yl)butanenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-oxo-4-(oxolan-2-yl)butanenitrile
PubChem CID65155523
Molecular FormulaC14H14ClNO2
Molecular Weight263.72 g/mol
Exact Mass263.07
IUPAC Name2-(4-chlorophenyl)-3-oxo-4-(oxolan-2-yl)butanenitrile
SMILESN#CC(C(=O)CC1CCCO1)c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClNO2/c15-11-5-3-10(4-6-11)13(9-16)14(17)8-12-2-1-7-18-12/h3-6,12-13H,1-2,7-8H2
InChIKeyMMIFKJTYLCFPCW-UHFFFAOYSA-N
XLogP3.09
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-4-(oxolan-2-yl)butanenitrile
CID 65155218
2-(4-chlorophenyl)-5-cyclopentyl-3-oxopentanenitrile
CID 43156875
2-(3,4-dichlorophenyl)-5-(oxan-2-yl)-3-oxopentanenitrile
CID 63952950
(2R)-2-(1H-benzimidazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile
CID 94189112
2-(4-chlorophenyl)-3-(2-methyloxolan-3-yl)-3-oxopropanenitrile
CID 79758655
2-(4-chlorophenyl)-3-cyclohexyl-3-oxopropanenitrile
CID 13470640
N-[(1R)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-[(2S)-oxolan-2-yl]acetamide
CID 124852739
2-(2-chlorophenyl)-3-oxo-5-(oxolan-2-yl)pentanenitrile
CID 65155584
(2R)-2-(4-chlorophenyl)-4-methoxy-3-oxobutanenitrile
CID 41137891
N-[(S)-(4-chlorophenyl)-thiophen-3-ylmethyl]-2-[(2R)-oxolan-2-yl]acetamide
CID 94663590
(2S)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile
CID 94194525
3-(4-chlorophenyl)-4-methyl-N-(oxolan-2-ylmethyl)pentanamide
CID 110297555

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-oxo-4-(oxolan-2-yl)butanenitrile?
The IUPAC name of 2-(4-chlorophenyl)-3-oxo-4-(oxolan-2-yl)butanenitrile (CID 65155523) is 2-(4-chlorophenyl)-3-oxo-4-(oxolan-2-yl)butanenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-3-oxo-4-(oxolan-2-yl)butanenitrile?
The canonical SMILES for 2-(4-chlorophenyl)-3-oxo-4-(oxolan-2-yl)butanenitrile is N#CC(C(=O)CC1CCCO1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-oxo-4-(oxolan-2-yl)butanenitrile?
The InChIKey is MMIFKJTYLCFPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2/c15-11-5-3-10(4-6-11)13(9-16)14(17)8-12-2-1-7-18-12/h3-6,12-13H,1-2,7-8H2.
What are the key properties of 2-(4-chlorophenyl)-3-oxo-4-(oxolan-2-yl)butanenitrile?
2-(4-chlorophenyl)-3-oxo-4-(oxolan-2-yl)butanenitrile has a molecular weight of 263.72 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-oxo-4-(oxolan-2-yl)butanenitrile is sourced from PubChem (CID 65155523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).