2-(6-tert-butyl-1-oxoisoquinolin-2-yl)acetonitrile

C15H16N2O — CID 82143749

IUPAC2-(6-tert-butyl-1-oxoisoquinolin-2-yl)acetonitrile
SMILESCC(C)(C)c1ccc2c(=O)n(CC#N)ccc2c1
InChIInChI=1S/C15H16N2O/c1-15(2,3)12-4-5-13-11(10-12)6-8-17(9-7-16)14(13)18/h4-6,8,10H,9H2,1-3H3
InChIKeyPUWXGJNPHFORSG-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.82
Rot. Bonds1

About 2-(6-tert-butyl-1-oxoisoquinolin-2-yl)acetonitrile

2-(6-tert-butyl-1-oxoisoquinolin-2-yl)acetonitrile (PubChem CID 82143749) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is 2-(6-tert-butyl-1-oxoisoquinolin-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-tert-butyl-1-oxoisoquinolin-2-yl)acetonitrile
PubChem CID82143749
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name2-(6-tert-butyl-1-oxoisoquinolin-2-yl)acetonitrile
SMILESCC(C)(C)c1ccc2c(=O)n(CC#N)ccc2c1
InChIInChI=1S/C15H16N2O/c1-15(2,3)12-4-5-13-11(10-12)6-8-17(9-7-16)14(13)18/h4-6,8,10H,9H2,1-3H3
InChIKeyPUWXGJNPHFORSG-UHFFFAOYSA-N
XLogP2.82
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(6-tert-butyl-1-oxoisoquinolin-2-yl)butanenitrile
CID 82152030
2-(6-bromo-1-oxoisoquinolin-2-yl)acetamide;2-(6-bromo-1-oxoisoquinolin-2-yl)acetonitrile
CID 160650106
2-[4-(4-tert-butylphenyl)-2-oxo-1-pyridinyl]acetonitrile
CID 86653337
3-(6-methyl-1-oxoisoquinolin-2-yl)propanenitrile
CID 82143580
2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)acetonitrile
CID 130744039
2-[1-oxo-6-(trifluoromethyl)isoquinolin-2-yl]acetic acid
CID 82063004
2-(6-tert-butyl-1-oxoisoquinolin-2-yl)propanoic acid
CID 82063019
4-(6-bromo-1-oxoisoquinolin-2-yl)butanenitrile
CID 82152027
2-benzyl-7-tert-butylisoquinolin-1-one
CID 177299372
3-(1-oxo-6-propoxyisoquinolin-2-yl)propanenitrile
CID 82143589
3-(6-butoxy-1-oxoisoquinolin-2-yl)propanenitrile
CID 82143590
2-(5-tert-butyl-1,3-dihydroisoindol-2-yl)acetonitrile
CID 82164159

Frequently Asked Questions

What is the IUPAC name of 2-(6-tert-butyl-1-oxoisoquinolin-2-yl)acetonitrile?
The IUPAC name of 2-(6-tert-butyl-1-oxoisoquinolin-2-yl)acetonitrile (CID 82143749) is 2-(6-tert-butyl-1-oxoisoquinolin-2-yl)acetonitrile.
What is the SMILES notation for 2-(6-tert-butyl-1-oxoisoquinolin-2-yl)acetonitrile?
The canonical SMILES for 2-(6-tert-butyl-1-oxoisoquinolin-2-yl)acetonitrile is CC(C)(C)c1ccc2c(=O)n(CC#N)ccc2c1.
What is the InChIKey of 2-(6-tert-butyl-1-oxoisoquinolin-2-yl)acetonitrile?
The InChIKey is PUWXGJNPHFORSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O/c1-15(2,3)12-4-5-13-11(10-12)6-8-17(9-7-16)14(13)18/h4-6,8,10H,9H2,1-3H3.
What are the key properties of 2-(6-tert-butyl-1-oxoisoquinolin-2-yl)acetonitrile?
2-(6-tert-butyl-1-oxoisoquinolin-2-yl)acetonitrile has a molecular weight of 240.31 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-tert-butyl-1-oxoisoquinolin-2-yl)acetonitrile is sourced from PubChem (CID 82143749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).