4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzonitrile

C18H16N2O — CID 62404386

IUPAC4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzonitrile
SMILESN#Cc1ccc(CC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C18H16N2O/c19-12-15-7-5-14(6-8-15)11-18(21)20-10-9-16-3-1-2-4-17(16)13-20/h1-8H,9-11,13H2
InChIKeyRUVSCTWFCSTECG-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.69
Rot. Bonds2

About 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzonitrile

4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzonitrile (PubChem CID 62404386) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzonitrile
PubChem CID62404386
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzonitrile
SMILESN#Cc1ccc(CC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C18H16N2O/c19-12-15-7-5-14(6-8-15)11-18(21)20-10-9-16-3-1-2-4-17(16)13-20/h1-8H,9-11,13H2
InChIKeyRUVSCTWFCSTECG-UHFFFAOYSA-N
XLogP2.69
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylmethyl]benzonitrile
CID 51168790
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-sulfanylphenyl)ethanone
CID 107020839
4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile
CID 25345774
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-cyanobenzoate
CID 2592617
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethanone
CID 90895697
2-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2440562
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone
CID 110437097
2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]isoindole-1,3-dione
CID 110343489
4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile
CID 82113579
4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]benzonitrile
CID 62404565
N-[(4-cyanophenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946458
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-3-yl)ethanone
CID 110768939

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzonitrile?
The IUPAC name of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzonitrile (CID 62404386) is 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzonitrile.
What is the SMILES notation for 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzonitrile?
The canonical SMILES for 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzonitrile is N#Cc1ccc(CC(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzonitrile?
The InChIKey is RUVSCTWFCSTECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O/c19-12-15-7-5-14(6-8-15)11-18(21)20-10-9-16-3-1-2-4-17(16)13-20/h1-8H,9-11,13H2.
What are the key properties of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzonitrile?
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzonitrile has a molecular weight of 276.34 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzonitrile is sourced from PubChem (CID 62404386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).