5-nitro-1 (2H) -isoquinolinone

CAT: 0926-HDA82708-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0926-HDA82708-01Size:250 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

82827-08-5

MDL Number

MFCD00232024

Smiles

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

Molecular Formula

C9H6N2O3

Molecular Weight

190.15 g/mol

Controlled

Chemical Information

5-Nitro-1,2-dihydroisoquinolin-1-one

CAS Number	82827-08-5
PubChem CID	231378
IUPAC Name	5-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=CC2=C(C=CNC2=O)C(=C1)[N+](=O)[O-]

InChI

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

InChIKey

GMDPUTAUKHHDCI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 82827-08-5

CID: 231378

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
NLC71602-01	5-Bromo-7-Methyl-1 (2H) -Isoquinolinone
FA154369-01	7-Amino-1 (2h) -isoquinolinone
GTC73898	4-[2- (Cyclopropylmethoxy) -5- (methylsulfonyl) phenyl]-2-methyl-1 (2H) -isoquinolinone
DDA28894	7-Nitro-3,4-dihydro-2H-1,5-benzodioxepine
XAA95220-01	5-Nitro-1, 2-benzisothiazol-3 (2H) -one 1, 1-dioxide
NGA12681-01	2,2-Dimethyl-5-nitro-2H-benzimidazole-1,3-dioxide
HTB04069-01	3-Bromo-5-methyl-6-nitro-2H-indazole
GDA86462-01	8-Nitro-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
AVD26893-01	5-Nitro-2- (piperidin-4-yl) -2H-1,2,3-benzotriazole
WAA22843-01	7-Nitro-3,4-dihydro-1,4-benzoxazepin-5 (2H) -one

Catalog	Name
003363	5-Benzoyloxy-1 (2H) -isoquinolinone
TRC-B208300-10MG	5-Benzoyloxy-1(2H)-isoquinolinone
HY-W002014-01	1 (2H) -Isoquinolinone
OR85546-01	8-Methoxy-1 (2H) -isoquinolinone
abx180672-01	7-Amino-1(2h)-isoquinolinone
sc-267282	4-Bromo-1 (2H) -isoquinolinone
MBS6014492-01	DPQ (3,4-Dihydro-5-1(2H)-isoquinolinone)
MBS6041616-01	1,5-Isoquinolinediol (5-Hydroxy-1(2H)-isoquinolinone, 1,5-Dihydroxyisoquinoline)
PC111139-01	6,7-Difluoro-1 (2H) -isoquinolinone
411325-01	1,4-Dihydro-3 (2h) -isoquinolinone