5-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-one

C12H15NO2 — CID 82126298

IUPAC5-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
SMILESCOc1cccc2c1C(C)(C)CNC2=O
InChIInChI=1S/C12H15NO2/c1-12(2)7-13-11(14)8-5-4-6-9(15-3)10(8)12/h4-6H,7H2,1-3H3,(H,13,14)
InChIKeyGJESPYUFJTWBDJ-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.72
Rot. Bonds1

About 5-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-one

5-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-one (PubChem CID 82126298) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 5-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name5-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
PubChem CID82126298
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name5-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
SMILESCOc1cccc2c1C(C)(C)CNC2=O
InChIInChI=1S/C12H15NO2/c1-12(2)7-13-11(14)8-5-4-6-9(15-3)10(8)12/h4-6H,7H2,1-3H3,(H,13,14)
InChIKeyGJESPYUFJTWBDJ-UHFFFAOYSA-N
XLogP1.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The IUPAC name of 5-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-one (CID 82126298) is 5-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-one.
What is the SMILES notation for 5-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The canonical SMILES for 5-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-one is COc1cccc2c1C(C)(C)CNC2=O.
What is the InChIKey of 5-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The InChIKey is GJESPYUFJTWBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-12(2)7-13-11(14)8-5-4-6-9(15-3)10(8)12/h4-6H,7H2,1-3H3,(H,13,14).
What are the key properties of 5-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
5-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-one has a molecular weight of 205.26 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-one is sourced from PubChem (CID 82126298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).