4-(6-tert-butyl-1-oxoisoquinolin-2-yl)butanenitrile

C17H20N2O — CID 82152030

IUPAC4-(6-tert-butyl-1-oxoisoquinolin-2-yl)butanenitrile
SMILESCC(C)(C)c1ccc2c(=O)n(CCCC#N)ccc2c1
InChIInChI=1S/C17H20N2O/c1-17(2,3)14-6-7-15-13(12-14)8-11-19(16(15)20)10-5-4-9-18/h6-8,11-12H,4-5,10H2,1-3H3
InChIKeyGRABYMCYAUQUHB-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.60
Rot. Bonds3

About 4-(6-tert-butyl-1-oxoisoquinolin-2-yl)butanenitrile

4-(6-tert-butyl-1-oxoisoquinolin-2-yl)butanenitrile (PubChem CID 82152030) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is 4-(6-tert-butyl-1-oxoisoquinolin-2-yl)butanenitrile.

Molecular Properties

Compound Name4-(6-tert-butyl-1-oxoisoquinolin-2-yl)butanenitrile
PubChem CID82152030
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name4-(6-tert-butyl-1-oxoisoquinolin-2-yl)butanenitrile
SMILESCC(C)(C)c1ccc2c(=O)n(CCCC#N)ccc2c1
InChIInChI=1S/C17H20N2O/c1-17(2,3)14-6-7-15-13(12-14)8-11-19(16(15)20)10-5-4-9-18/h6-8,11-12H,4-5,10H2,1-3H3
InChIKeyGRABYMCYAUQUHB-UHFFFAOYSA-N
XLogP3.60
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(6-tert-butyl-1-oxoisoquinolin-2-yl)acetonitrile
CID 82143749
4-(6-bromo-1-oxoisoquinolin-2-yl)butanenitrile
CID 82152027
4-(1-oxo-6-propoxyisoquinolin-2-yl)butanenitrile
CID 82152034
3-(6-methyl-1-oxoisoquinolin-2-yl)propanenitrile
CID 82143580
3-(6-butoxy-1-oxoisoquinolin-2-yl)propanenitrile
CID 82143590
3-(1-oxo-6-propoxyisoquinolin-2-yl)propanenitrile
CID 82143589
2-(4-aminobutyl)-6-methylisoquinolin-1-one
CID 82063079
2-(6-tert-butyl-1-oxoisoquinolin-2-yl)propanoic acid
CID 82063019
4-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-1-pyridinyl]butanenitrile
CID 82152044
5-(3-methyl-2-oxo-1-pyridinyl)pentanenitrile
CID 63172292
2-[1-oxo-6-(trifluoromethyl)isoquinolin-2-yl]acetic acid
CID 82063004
4-(5-nitroindol-1-yl)butanenitrile
CID 116619168

Frequently Asked Questions

What is the IUPAC name of 4-(6-tert-butyl-1-oxoisoquinolin-2-yl)butanenitrile?
The IUPAC name of 4-(6-tert-butyl-1-oxoisoquinolin-2-yl)butanenitrile (CID 82152030) is 4-(6-tert-butyl-1-oxoisoquinolin-2-yl)butanenitrile.
What is the SMILES notation for 4-(6-tert-butyl-1-oxoisoquinolin-2-yl)butanenitrile?
The canonical SMILES for 4-(6-tert-butyl-1-oxoisoquinolin-2-yl)butanenitrile is CC(C)(C)c1ccc2c(=O)n(CCCC#N)ccc2c1.
What is the InChIKey of 4-(6-tert-butyl-1-oxoisoquinolin-2-yl)butanenitrile?
The InChIKey is GRABYMCYAUQUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O/c1-17(2,3)14-6-7-15-13(12-14)8-11-19(16(15)20)10-5-4-9-18/h6-8,11-12H,4-5,10H2,1-3H3.
What are the key properties of 4-(6-tert-butyl-1-oxoisoquinolin-2-yl)butanenitrile?
4-(6-tert-butyl-1-oxoisoquinolin-2-yl)butanenitrile has a molecular weight of 268.36 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-tert-butyl-1-oxoisoquinolin-2-yl)butanenitrile is sourced from PubChem (CID 82152030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).