3,3-diethyl-2,4-dihydroisoquinolin-1-one

C13H17NO — CID 757903

IUPAC3,3-diethyl-2,4-dihydroisoquinolin-1-one
SMILESCCC1(CC)Cc2ccccc2C(=O)N1
InChIInChI=1S/C13H17NO/c1-3-13(4-2)9-10-7-5-6-8-11(10)12(15)14-13/h5-8H,3-4,9H2,1-2H3,(H,14,15)
InChIKeyQQWIGIUAHJECSB-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.53
Rot. Bonds2

About 3,3-diethyl-2,4-dihydroisoquinolin-1-one

3,3-diethyl-2,4-dihydroisoquinolin-1-one (PubChem CID 757903) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is 3,3-diethyl-2,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name3,3-diethyl-2,4-dihydroisoquinolin-1-one
PubChem CID757903
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name3,3-diethyl-2,4-dihydroisoquinolin-1-one
SMILESCCC1(CC)Cc2ccccc2C(=O)N1
InChIInChI=1S/C13H17NO/c1-3-13(4-2)9-10-7-5-6-8-11(10)12(15)14-13/h5-8H,3-4,9H2,1-2H3,(H,14,15)
InChIKeyQQWIGIUAHJECSB-UHFFFAOYSA-N
XLogP2.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Isoquinoline-1,3,4-trione
CID 10640
1,3(2H,4H)-isoquinolinedione
CID 349435
3,4-dihydroisoquinolin-1(2H)-one
CID 150896
3,4-dihydro-5-methyl-1(2H)-isoquinolinone
CID 148140
1-phenyl-1,4-dihydroisoquinolin-3(2H)-one
CID 28576
3-Methyl-3,4-dihydroisoquinolin-1(2H)-one
CID 2826771
1,2,3,4,5,6-Hexahydrophenanthridin-6-one
CID 360876
3,3-Dimethyl-7-(methylethyl)-2,3,4-trihydroisoquinolin-1-one
CID 3424071
2-Methyl-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 349436
3-Methyl-1,2-dihydroisoquinolin-1-one
CID 3244477
7-Methyl-1,2,3,4-tetrahydroisoquinolin-1-one
CID 15507355
1,2,3,4,4a,5-hexahydrophenanthridin-6(10bH)-one
CID 345678

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-2,4-dihydroisoquinolin-1-one?
The IUPAC name of 3,3-diethyl-2,4-dihydroisoquinolin-1-one (CID 757903) is 3,3-diethyl-2,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 3,3-diethyl-2,4-dihydroisoquinolin-1-one?
The canonical SMILES for 3,3-diethyl-2,4-dihydroisoquinolin-1-one is CCC1(CC)Cc2ccccc2C(=O)N1.
What is the InChIKey of 3,3-diethyl-2,4-dihydroisoquinolin-1-one?
The InChIKey is QQWIGIUAHJECSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-3-13(4-2)9-10-7-5-6-8-11(10)12(15)14-13/h5-8H,3-4,9H2,1-2H3,(H,14,15).
What are the key properties of 3,3-diethyl-2,4-dihydroisoquinolin-1-one?
3,3-diethyl-2,4-dihydroisoquinolin-1-one has a molecular weight of 203.29 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-2,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 757903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).