4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile

C13H14N2O — CID 82113579

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile
SMILESN#CCCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C13H14N2O/c14-8-3-6-13(16)15-9-7-11-4-1-2-5-12(11)10-15/h1-2,4-5H,3,6-7,9-10H2
InChIKeyUVTHJNKZVIXHDV-UHFFFAOYSA-N
MW214.27 g/mol
LogP1.88
Rot. Bonds2

About 4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile

4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile (PubChem CID 82113579) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile
PubChem CID82113579
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile
SMILESN#CCCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C13H14N2O/c14-8-3-6-13(16)15-9-7-11-4-1-2-5-12(11)10-15/h1-2,4-5H,3,6-7,9-10H2
InChIKeyUVTHJNKZVIXHDV-UHFFFAOYSA-N
XLogP1.88
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]benzonitrile
CID 109024518
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110852332
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrrolidine-2,5-dione
CID 18108216
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-1-ylpropan-1-one
CID 110688293
N-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108864780
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzonitrile
CID 62404386
3-(tert-butylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 60851992
ethyl 6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexanoate
CID 13101561
1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione
CID 170265341

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile (CID 82113579) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile is N#CCCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile?
The InChIKey is UVTHJNKZVIXHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c14-8-3-6-13(16)15-9-7-11-4-1-2-5-12(11)10-15/h1-2,4-5H,3,6-7,9-10H2.
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile?
4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile has a molecular weight of 214.27 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile is sourced from PubChem (CID 82113579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).