1,1,6-trimethyl-2,3-dihydroisoquinolin-4-one

C12H15NO — CID 123720628

IUPAC1,1,6-trimethyl-2,3-dihydroisoquinolin-4-one
SMILESCc1ccc2c(c1)C(=O)CNC2(C)C
InChIInChI=1S/C12H15NO/c1-8-4-5-10-9(6-8)11(14)7-13-12(10,2)3/h4-6,13H,7H2,1-3H3
InChIKeyDRKVEVJWBIVZIH-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.02
Rot. Bonds

About 1,1,6-trimethyl-2,3-dihydroisoquinolin-4-one

1,1,6-trimethyl-2,3-dihydroisoquinolin-4-one (PubChem CID 123720628) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 1,1,6-trimethyl-2,3-dihydroisoquinolin-4-one.

Molecular Properties

Compound Name1,1,6-trimethyl-2,3-dihydroisoquinolin-4-one
PubChem CID123720628
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name1,1,6-trimethyl-2,3-dihydroisoquinolin-4-one
SMILESCc1ccc2c(c1)C(=O)CNC2(C)C
InChIInChI=1S/C12H15NO/c1-8-4-5-10-9(6-8)11(14)7-13-12(10,2)3/h4-6,13H,7H2,1-3H3
InChIKeyDRKVEVJWBIVZIH-UHFFFAOYSA-N
XLogP2.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 594538
2-(1,5-dimethyl-3-oxo-2H-inden-1-yl)acetic acid
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(4S)-4-hydroxy-4,7-dimethyl-2,3-dihydronaphthalen-1-one
CID 102352796
ethane;2,3,3,6-tetramethylisoindol-1-one
CID 176997252
5-methylisoindole-1,3-dione;propane
CID 156794481
4,4,7-trimethyl-1,3-dihydro-2-benzoxepin-5-one
CID 134205876
2-(hydroxymethyl)-3,3,6-trimethyl-2H-inden-1-one
CID 139680058
7'-methylspiro[cyclobutane-1,4'-isoquinoline]-1',3'-dione
CID 104696989
ethane;7-methyl-4H-isoquinoline-1,3-dione
CID 143015596
4,4-difluoro-7-methylisoquinoline-1,3-dione
CID 104696993
4,4,7-trimethylisothiochromene-1,3-dione
CID 21428690
ethane;4,4,6-trimethyl-2,3-dihydronaphthalen-1-one
CID 142087326

Frequently Asked Questions

What is the IUPAC name of 1,1,6-trimethyl-2,3-dihydroisoquinolin-4-one?
The IUPAC name of 1,1,6-trimethyl-2,3-dihydroisoquinolin-4-one (CID 123720628) is 1,1,6-trimethyl-2,3-dihydroisoquinolin-4-one.
What is the SMILES notation for 1,1,6-trimethyl-2,3-dihydroisoquinolin-4-one?
The canonical SMILES for 1,1,6-trimethyl-2,3-dihydroisoquinolin-4-one is Cc1ccc2c(c1)C(=O)CNC2(C)C.
What is the InChIKey of 1,1,6-trimethyl-2,3-dihydroisoquinolin-4-one?
The InChIKey is DRKVEVJWBIVZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-8-4-5-10-9(6-8)11(14)7-13-12(10,2)3/h4-6,13H,7H2,1-3H3.
What are the key properties of 1,1,6-trimethyl-2,3-dihydroisoquinolin-4-one?
1,1,6-trimethyl-2,3-dihydroisoquinolin-4-one has a molecular weight of 189.26 g/mol, XLogP of 2.02, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,6-trimethyl-2,3-dihydroisoquinolin-4-one is sourced from PubChem (CID 123720628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).