3-(3-chlorophenyl)-3-(1H-isoquinolin-2-yl)propanenitrile

C18H15ClN2 — CID 155658193

IUPAC3-(3-chlorophenyl)-3-(1H-isoquinolin-2-yl)propanenitrile
SMILESN#CCC(c1cccc(Cl)c1)N1C=Cc2ccccc2C1
InChIInChI=1S/C18H15ClN2/c19-17-7-3-6-15(12-17)18(8-10-20)21-11-9-14-4-1-2-5-16(14)13-21/h1-7,9,11-12,18H,8,13H2
InChIKeyVFJIBJXGDGCOFK-UHFFFAOYSA-N
MW294.79 g/mol
LogP4.78
Rot. Bonds3

About 3-(3-chlorophenyl)-3-(1H-isoquinolin-2-yl)propanenitrile

3-(3-chlorophenyl)-3-(1H-isoquinolin-2-yl)propanenitrile (PubChem CID 155658193) has the molecular formula C18H15ClN2 and a molecular weight of 294.79 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-3-(1H-isoquinolin-2-yl)propanenitrile.

Molecular Properties

Compound Name3-(3-chlorophenyl)-3-(1H-isoquinolin-2-yl)propanenitrile
PubChem CID155658193
Molecular FormulaC18H15ClN2
Molecular Weight294.79 g/mol
Exact Mass294.09
IUPAC Name3-(3-chlorophenyl)-3-(1H-isoquinolin-2-yl)propanenitrile
SMILESN#CCC(c1cccc(Cl)c1)N1C=Cc2ccccc2C1
InChIInChI=1S/C18H15ClN2/c19-17-7-3-6-15(12-17)18(8-10-20)21-11-9-14-4-1-2-5-16(14)13-21/h1-7,9,11-12,18H,8,13H2
InChIKeyVFJIBJXGDGCOFK-UHFFFAOYSA-N
XLogP4.78
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.79
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chlorophenyl)pentanenitrile
CID 83685399
3-(3-chlorophenyl)-3-hydroxypropanenitrile
CID 13004554
ethane;2-propan-2-yl-1H-isoquinoline;yttrium
CID 160548203
3-(2,5-dichlorophenyl)sulfanyl-3-phenylpropanenitrile
CID 62780606
[1-(3-chlorophenyl)-2-phosphanylethyl] thiocyanate
CID 175190095
3-[[2-amino-1-(3-chlorophenyl)propyl]-methylamino]butanenitrile
CID 55174518
(2R)-2-(3-chlorophenyl)butanenitrile
CID 175457455
4-(3-chlorophenyl)pentanenitrile
CID 83924586
(1R)-1-(3-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanol
CID 39389983
2-(4-butan-2-ylpiperazin-1-yl)-2-(3-chlorophenyl)ethanamine
CID 62773618
1-[2-chloro-1-(3-chlorophenyl)ethyl]piperidine
CID 82089462
(2S)-2-(3-chlorophenyl)-2-(methylamino)acetonitrile
CID 28699729

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-3-(1H-isoquinolin-2-yl)propanenitrile?
The IUPAC name of 3-(3-chlorophenyl)-3-(1H-isoquinolin-2-yl)propanenitrile (CID 155658193) is 3-(3-chlorophenyl)-3-(1H-isoquinolin-2-yl)propanenitrile.
What is the SMILES notation for 3-(3-chlorophenyl)-3-(1H-isoquinolin-2-yl)propanenitrile?
The canonical SMILES for 3-(3-chlorophenyl)-3-(1H-isoquinolin-2-yl)propanenitrile is N#CCC(c1cccc(Cl)c1)N1C=Cc2ccccc2C1.
What is the InChIKey of 3-(3-chlorophenyl)-3-(1H-isoquinolin-2-yl)propanenitrile?
The InChIKey is VFJIBJXGDGCOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2/c19-17-7-3-6-15(12-17)18(8-10-20)21-11-9-14-4-1-2-5-16(14)13-21/h1-7,9,11-12,18H,8,13H2.
What are the key properties of 3-(3-chlorophenyl)-3-(1H-isoquinolin-2-yl)propanenitrile?
3-(3-chlorophenyl)-3-(1H-isoquinolin-2-yl)propanenitrile has a molecular weight of 294.79 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-3-(1H-isoquinolin-2-yl)propanenitrile is sourced from PubChem (CID 155658193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).