5-Methoxyisoquinolin-1 (2H) -one

CAT: 0926-TEA31335-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-TEA31335-01Size:100 mg

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CAS Number

118313-35-2

MDL Number

MFCD00713157

Smiles

COC1=CC=CC2=C1C=CNC2=O

Molecular Formula

C10H9NO2

Molecular Weight

175.19 g/mol

Controlled

Chemical Information

5-Methoxy-1,2-dihydroisoquinolin-1-one

CAS Number	118313-35-2
PubChem CID	928820
IUPAC Name	5-methoxy-2H-isoquinolin-1-one
Molecular Formula	C10H9NO2
Molecular Weight	175.18
XLogP	1.3
Topological Polar Surface Area	38.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	13
Formal Charge	0
Complexity	237

SMILES

COC1=CC=CC2=C1C=CNC2=O

InChI

InChI=1S/C10H9NO2/c1-13-9-4-2-3-8-7(9)5-6-11-10(8)12/h2-6H,1H3,(H,11,12)

InChIKey

JTIMZAUBSBUCNK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 118313-35-2

CID: 928820

Formula: C10H9NO2

MW: 175.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	175.18
XLogP3	1.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	175.063328530
Monoisotopic Mass	175.063328530
Topological Polar Surface Area	38.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	237
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
FAB42298-01	7-Fluoro-6-methoxyisoquinolin-1 (2H) -one
XCA67802-01	1-Methoxyisoquinolin-5-amine
EWB27618-01	5-Methoxyisoquinolin-8-amine
SEC80585-01	1- (7-Methoxyisoquinolin-1-yl) ethan-1-one
ZEC65202-01	1-Methoxyisoquinolin-7-amine
FDA90034-01	3-Methoxyisoquinolin-1-amine
XNA14647-01	1-Methoxyisoquinolin-6-amine
TFA07476-01	5,7-Dichloroisoquinolin-1 (2H) -one
YRB37103-01	5-Phenacyloxy-2H-isoquinolin-1-one
BAC12855-01	(1-Methoxyisoquinolin-3-yl) methanol

Catalog	Name
OR1066134-01	5-Methoxyisoquinolin-1 (2H) -one
OR952438-01	6-Methoxyisoquinolin-1 (2H) -one
OR79121-01	6-Bromo-7-methoxyisoquinolin-1 (2H) -one
OR1063566-01	6-Amino-7-methoxyisoquinolin-1 (2H) -one
sc-506717	5-Bromoisoquinolin-1 (2H) -one
OR510145-01	5-Chloroisoquinolin-1 (2H) -one
OR91686-01	5-Methylisoquinolin-1 (2H) -one
PC1004913-01	5-Fluorophthalazin-1 (2H) -one
OR83848-01	5-Nitroisoquinolin-1 (2H) -one
OR302365-01	5-Aminoisoquinolin-1 (2H) -one