4-(1H-isoquinolin-2-yl)-3-methyl-4-oxobutanenitrile

C14H14N2O — CID 57150163

IUPAC4-(1H-isoquinolin-2-yl)-3-methyl-4-oxobutanenitrile
SMILESCC(CC#N)C(=O)N1C=Cc2ccccc2C1
InChIInChI=1S/C14H14N2O/c1-11(6-8-15)14(17)16-9-7-12-4-2-3-5-13(12)10-16/h2-5,7,9,11H,6,10H2,1H3
InChIKeyUKMGQLYSPOGLSI-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.55
Rot. Bonds2

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

4-(1H-isoquinolin-2-yl)-3-methyl-4-oxobutanenitrile (PubChem CID 57150163) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-(1H-isoquinolin-2-yl)-3-methyl-4-oxobutanenitrile.

Molecular Properties

Compound Name4-(1H-isoquinolin-2-yl)-3-methyl-4-oxobutanenitrile
PubChem CID57150163
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name4-(1H-isoquinolin-2-yl)-3-methyl-4-oxobutanenitrile
SMILESCC(CC#N)C(=O)N1C=Cc2ccccc2C1
InChIInChI=1S/C14H14N2O/c1-11(6-8-15)14(17)16-9-7-12-4-2-3-5-13(12)10-16/h2-5,7,9,11H,6,10H2,1H3
InChIKeyUKMGQLYSPOGLSI-UHFFFAOYSA-N
XLogP2.55
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1H-isoquinolin-2-yl)prop-1-en-1-ol
CID 67836198
7-(1H-isoquinolin-2-yl)heptanenitrile
CID 56622797
cyclopentyl(1H-isoquinolin-2-yl)methanone
CID 69095892
3-(1,3-dihydroisoindol-2-yl)-2-methyl-3-oxopropanenitrile
CID 62231351
N'-benzoyl-1H-isoquinoline-2-carbohydrazide
CID 54109174
N-(1H-isoquinoline-2-carbonylamino)formamide
CID 20705871
4-(2-acetylphenyl)-3-methyl-4-oxobutanenitrile
CID 174423861
3-(3-chlorophenyl)-3-(1H-isoquinolin-2-yl)propanenitrile
CID 155658193
1-(1H-isoquinolin-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 91586334
ethane;2-propan-2-yl-1H-isoquinoline;yttrium
CID 160548203
4-(2-fluorophenyl)-3-methyl-4-oxobutanenitrile
CID 60914023
2-(1H-isoquinolin-2-yl)acetamide
CID 22641902

Frequently Asked Questions

What is the IUPAC name of 4-(1H-isoquinolin-2-yl)-3-methyl-4-oxobutanenitrile?
The IUPAC name of 4-(1H-isoquinolin-2-yl)-3-methyl-4-oxobutanenitrile (CID 57150163) is 4-(1H-isoquinolin-2-yl)-3-methyl-4-oxobutanenitrile.
What is the SMILES notation for 4-(1H-isoquinolin-2-yl)-3-methyl-4-oxobutanenitrile?
The canonical SMILES for 4-(1H-isoquinolin-2-yl)-3-methyl-4-oxobutanenitrile is CC(CC#N)C(=O)N1C=Cc2ccccc2C1.
What is the InChIKey of 4-(1H-isoquinolin-2-yl)-3-methyl-4-oxobutanenitrile?
The InChIKey is UKMGQLYSPOGLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c1-11(6-8-15)14(17)16-9-7-12-4-2-3-5-13(12)10-16/h2-5,7,9,11H,6,10H2,1H3.
What are the key properties of 4-(1H-isoquinolin-2-yl)-3-methyl-4-oxobutanenitrile?
4-(1H-isoquinolin-2-yl)-3-methyl-4-oxobutanenitrile has a molecular weight of 226.28 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-isoquinolin-2-yl)-3-methyl-4-oxobutanenitrile is sourced from PubChem (CID 57150163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).