1-hydroxy-2-methyl-6-(2,2,2-trifluoroethylamino)isoquinolin-3-one

C12H11F3N2O2 — CID 91081208

IUPAC1-hydroxy-2-methyl-6-(2,2,2-trifluoroethylamino)isoquinolin-3-one
SMILESCn1c(O)c2ccc(NCC(F)(F)F)cc2cc1=O
InChIInChI=1S/C12H11F3N2O2/c1-17-10(18)5-7-4-8(16-6-12(13,14)15)2-3-9(7)11(17)19/h2-5,16,19H,6H2,1H3
InChIKeyHUXJPEVRVSSAIS-UHFFFAOYSA-N
MW272.23 g/mol
LogP2.22
Rot. Bonds2

About 1-hydroxy-2-methyl-6-(2,2,2-trifluoroethylamino)isoquinolin-3-one

1-hydroxy-2-methyl-6-(2,2,2-trifluoroethylamino)isoquinolin-3-one (PubChem CID 91081208) has the molecular formula C12H11F3N2O2 and a molecular weight of 272.23 g/mol. Its IUPAC name is 1-hydroxy-2-methyl-6-(2,2,2-trifluoroethylamino)isoquinolin-3-one.

Molecular Properties

Compound Name1-hydroxy-2-methyl-6-(2,2,2-trifluoroethylamino)isoquinolin-3-one
PubChem CID91081208
Molecular FormulaC12H11F3N2O2
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Name1-hydroxy-2-methyl-6-(2,2,2-trifluoroethylamino)isoquinolin-3-one
SMILESCn1c(O)c2ccc(NCC(F)(F)F)cc2cc1=O
InChIInChI=1S/C12H11F3N2O2/c1-17-10(18)5-7-4-8(16-6-12(13,14)15)2-3-9(7)11(17)19/h2-5,16,19H,6H2,1H3
InChIKeyHUXJPEVRVSSAIS-UHFFFAOYSA-N
XLogP2.22
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-4-[2-(trifluoromethyl)-1,2-dihydropyridin-5-yl]-1H-pyridin-2-one
CID 68736633
4-[3-(trifluoromethyl)-1,2-dihydropyridin-6-yl]-1H-pyridin-2-one
CID 69047390
1-Methyl-7-(methylamino)-4-(trifluoromethyl)-7,8-dihydroquinolin-2-one
CID 123731183
1,6-dimethyl-4-(trifluoromethyl)pyridin-2-one;6-methyl-4-(trifluoromethyl)-1H-pyridin-2-one
CID 158497319
N-[2-[2-methyl-6-oxo-4-(trifluoromethyl)-1-pyridinyl]ethyl]acetamide
CID 132488943
N-[2-[2-methyl-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1-pyridinyl]ethyl]acetamide
CID 132488951
N-[2-(1-hydroxy-3-oxoisoquinolin-2-yl)ethyl]acetamide
CID 53755388
1-Hydroxy-2-methyl-6-(methylamino)isoquinolin-3-one
CID 90746456
6-(Cyclopropylamino)-1-hydroxy-2-methylisoquinolin-3-one
CID 91093639
1-Hydroxy-2-methyl-6-(propylamino)isoquinolin-3-one
CID 91259601
7-Bromo-1-hydroxy-2-methyl-6-(propylamino)isoquinolin-3-one
CID 91370309
6-[2-(Dimethylamino)ethylamino]-1-hydroxy-2-methylisoquinolin-3-one
CID 91407268

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-methyl-6-(2,2,2-trifluoroethylamino)isoquinolin-3-one?
The IUPAC name of 1-hydroxy-2-methyl-6-(2,2,2-trifluoroethylamino)isoquinolin-3-one (CID 91081208) is 1-hydroxy-2-methyl-6-(2,2,2-trifluoroethylamino)isoquinolin-3-one.
What is the SMILES notation for 1-hydroxy-2-methyl-6-(2,2,2-trifluoroethylamino)isoquinolin-3-one?
The canonical SMILES for 1-hydroxy-2-methyl-6-(2,2,2-trifluoroethylamino)isoquinolin-3-one is Cn1c(O)c2ccc(NCC(F)(F)F)cc2cc1=O.
What is the InChIKey of 1-hydroxy-2-methyl-6-(2,2,2-trifluoroethylamino)isoquinolin-3-one?
The InChIKey is HUXJPEVRVSSAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2/c1-17-10(18)5-7-4-8(16-6-12(13,14)15)2-3-9(7)11(17)19/h2-5,16,19H,6H2,1H3.
What are the key properties of 1-hydroxy-2-methyl-6-(2,2,2-trifluoroethylamino)isoquinolin-3-one?
1-hydroxy-2-methyl-6-(2,2,2-trifluoroethylamino)isoquinolin-3-one has a molecular weight of 272.23 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-methyl-6-(2,2,2-trifluoroethylamino)isoquinolin-3-one is sourced from PubChem (CID 91081208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).