7-Nitroisoquinolin-1 (2H) -one

CAT: 0926-VAA14183Size: 2.5 gDry Ice: NoHazardous: No

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CAT#:0926-VAA14183Size:2.5 g

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CAS Number

20141-83-7

MDL Number

MFCD15526743

Molecular Formula

C9H6N2O3

Molecular Weight

190.16 g/mol

Controlled

Chemical Information

7-Nitroisoquinolin-1(2H)-one

CAS Number	20141-83-7
PubChem CID	11019638
IUPAC Name	7-nitro-2H-isoquinolin-1-one
Molecular Formula	C9H6N2O3
Molecular Weight	190.16
XLogP	1.2
Topological Polar Surface Area	74.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	14
Formal Charge	0
Complexity	295

SMILES

C1=CC(=CC2=C1C=CNC2=O)[N+](=O)[O-]

InChI

InChI=1S/C9H6N2O3/c12-9-8-5-7(11(13)14)2-1-6(8)3-4-10-9/h1-5H,(H,10,12)

InChIKey

YJZDQXBQGAXXGP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 20141-83-7

CID: 11019638

Formula: C9H6N2O3

MW: 190.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	190.16
XLogP3	1.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	190.03784206
Monoisotopic Mass	190.03784206
Topological Polar Surface Area	74.9 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	295
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
YDA41085-01	7-Nitroisoquinolin-1-amine
JCA64724-01	7-Hydroxyisoquinolin-1 (2H) -one
GCB42741-01	6-Nitroisoquinolin-1-amine
SCA98850-01	2,7-Naphthyridin-1 (2H) -one
TFA07476-01	5,7-Dichloroisoquinolin-1 (2H) -one
YDA41086-01	5-Nitroisoquinolin-1-amine
FAB42298-01	7-Fluoro-6-methoxyisoquinolin-1 (2H) -one
AAA66904-01	7-Methylbenzofuran-3 (2H) -one
JNB55827	4-Bromo-2,7-naphthyridin-1 (2H) -one
KAC66393	6-Chloro-2,7-naphthyridin-1 (2H) -one

Catalog	Name
OR927390-01	7-Nitroisoquinolin-1 (2H) -one
OR83848-01	5-Nitroisoquinolin-1 (2H) -one
438847-01	6-Nitroisoquinolin-1 (2H) -one
OR1076068	4-Chloro-5-nitroisoquinolin-1 (2H) -one
abx182350-01	7-methylisoquinolin-1(2H)-one
OR73574-01	7-Bromophthalazin-1 (2H) -one
OR83039-01	7-Aminoisoquinolin-1 (2H) -one
439607-01	7-Chloroisoquinolin-1 (2H) -one
PC201210	7-Fluorophthalazin-1 (2H) -one
OR1053602-01	7-Aminophthalazin-1 (2H) -one