2-tert-butyl-3,4-dihydroisoquinolin-1-one

C13H17NO — CID 23591920

IUPAC2-tert-butyl-3,4-dihydroisoquinolin-1-one
SMILESCC(C)(C)N1CCc2ccccc2C1=O
InChIInChI=1S/C13H17NO/c1-13(2,3)14-9-8-10-6-4-5-7-11(10)12(14)15/h4-7H,8-9H2,1-3H3
InChIKeyMZEOKABGKUBSFS-UHFFFAOYSA-N
MW203.28 g/mol
LogP2.48
Rot. Bonds

About 2-tert-butyl-3,4-dihydroisoquinolin-1-one

2-tert-butyl-3,4-dihydroisoquinolin-1-one (PubChem CID 23591920) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 2-tert-butyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-tert-butyl-3,4-dihydroisoquinolin-1-one
PubChem CID23591920
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name2-tert-butyl-3,4-dihydroisoquinolin-1-one
SMILESCC(C)(C)N1CCc2ccccc2C1=O
InChIInChI=1S/C13H17NO/c1-13(2,3)14-9-8-10-6-4-5-7-11(10)12(14)15/h4-7H,8-9H2,1-3H3
InChIKeyMZEOKABGKUBSFS-UHFFFAOYSA-N
XLogP2.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-tert-butyl-3,4-dihydroisoquinolin-1-one (CID 23591920) is 2-tert-butyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-tert-butyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-tert-butyl-3,4-dihydroisoquinolin-1-one is CC(C)(C)N1CCc2ccccc2C1=O.
What is the InChIKey of 2-tert-butyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is MZEOKABGKUBSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-13(2,3)14-9-8-10-6-4-5-7-11(10)12(14)15/h4-7H,8-9H2,1-3H3.
What are the key properties of 2-tert-butyl-3,4-dihydroisoquinolin-1-one?
2-tert-butyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 203.28 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 23591920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).