7-bromo-1-hydroxy-2-methyl-6-(propylamino)isoquinolin-3-one

C13H15BrN2O2 — CID 91370309

IUPAC7-bromo-1-hydroxy-2-methyl-6-(propylamino)isoquinolin-3-one
SMILESCCCNc1cc2cc(=O)n(C)c(O)c2cc1Br
InChIInChI=1S/C13H15BrN2O2/c1-3-4-15-11-5-8-6-12(17)16(2)13(18)9(8)7-10(11)14/h5-7,15,18H,3-4H2,1-2H3
InChIKeyURLXJCWNEHCMDE-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.83
Rot. Bonds3

About 7-bromo-1-hydroxy-2-methyl-6-(propylamino)isoquinolin-3-one

7-bromo-1-hydroxy-2-methyl-6-(propylamino)isoquinolin-3-one (PubChem CID 91370309) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 7-bromo-1-hydroxy-2-methyl-6-(propylamino)isoquinolin-3-one.

Molecular Properties

Compound Name7-bromo-1-hydroxy-2-methyl-6-(propylamino)isoquinolin-3-one
PubChem CID91370309
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name7-bromo-1-hydroxy-2-methyl-6-(propylamino)isoquinolin-3-one
SMILESCCCNc1cc2cc(=O)n(C)c(O)c2cc1Br
InChIInChI=1S/C13H15BrN2O2/c1-3-4-15-11-5-8-6-12(17)16(2)13(18)9(8)7-10(11)14/h5-7,15,18H,3-4H2,1-2H3
InChIKeyURLXJCWNEHCMDE-UHFFFAOYSA-N
XLogP2.83
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-Hydroxy-2-methyl-6-(2,2,2-trifluoroethylamino)isoquinolin-3-one
CID 91081208
N-(7-methyl-3-oxo-2H-isoquinolin-6-yl)acetamide
CID 88133873
7-Bromo-1-hydroxy-2-methyl-6-(methylamino)isoquinolin-3-one
CID 90727190
1-Hydroxy-2-methyl-6-(methylamino)isoquinolin-3-one
CID 90746456
5-hydroxy-6-methyl-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-7-one
CID 90972402
6-(Cyclopropylamino)-1-hydroxy-2-methylisoquinolin-3-one
CID 91093639
7-Bromo-6-[2-(dimethylamino)ethylamino]-1-hydroxy-2-methylisoquinolin-3-one
CID 91113481
1-Hydroxy-2-methyl-6-(propylamino)isoquinolin-3-one
CID 91259601
6-[2-(Dimethylamino)ethylamino]-1-hydroxy-2-methylisoquinolin-3-one
CID 91407268
6-(Cyclopropylmethylamino)-1-hydroxy-2-methylisoquinolin-3-one
CID 91457658
6-(Ethylamino)-1-hydroxy-2-methylisoquinolin-3-one
CID 91520534

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-hydroxy-2-methyl-6-(propylamino)isoquinolin-3-one?
The IUPAC name of 7-bromo-1-hydroxy-2-methyl-6-(propylamino)isoquinolin-3-one (CID 91370309) is 7-bromo-1-hydroxy-2-methyl-6-(propylamino)isoquinolin-3-one.
What is the SMILES notation for 7-bromo-1-hydroxy-2-methyl-6-(propylamino)isoquinolin-3-one?
The canonical SMILES for 7-bromo-1-hydroxy-2-methyl-6-(propylamino)isoquinolin-3-one is CCCNc1cc2cc(=O)n(C)c(O)c2cc1Br.
What is the InChIKey of 7-bromo-1-hydroxy-2-methyl-6-(propylamino)isoquinolin-3-one?
The InChIKey is URLXJCWNEHCMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-3-4-15-11-5-8-6-12(17)16(2)13(18)9(8)7-10(11)14/h5-7,15,18H,3-4H2,1-2H3.
What are the key properties of 7-bromo-1-hydroxy-2-methyl-6-(propylamino)isoquinolin-3-one?
7-bromo-1-hydroxy-2-methyl-6-(propylamino)isoquinolin-3-one has a molecular weight of 311.18 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-hydroxy-2-methyl-6-(propylamino)isoquinolin-3-one is sourced from PubChem (CID 91370309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).