2-Methyl-5-nitroisoindolin-1-one

CAT: 0127-OR1052150-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1052150-01Size:250 mg

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CAS Number

1190380-36-9

MDL Number

MFCD21362699

Purity

95%

Smiles

O=C1N(C)CC2=C1C=CC([N+]([O-])=O)=C2

Chemical Information

2-Methyl-5-nitroisoindolin-1-one

CAS Number	1190380-36-9
PubChem CID	59225299
IUPAC Name	2-methyl-5-nitro-3H-isoindol-1-one
Molecular Formula	C9H8N2O3
Molecular Weight	192.17
XLogP	0.8
Topological Polar Surface Area	66.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	14
Formal Charge	0
Complexity	274

SMILES

CN1CC2=C(C1=O)C=CC(=C2)[N+](=O)[O-]

InChI

InChI=1S/C9H8N2O3/c1-10-5-6-4-7(11(13)14)2-3-8(6)9(10)12/h2-4H,5H2,1H3

InChIKey

JLPQOEIQJCCAQL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1190380-36-9

CID: 59225299

Formula: C9H8N2O3

MW: 192.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	192.17
XLogP3	0.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	192.05349212
Monoisotopic Mass	192.05349212
Topological Polar Surface Area	66.1 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	274
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
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OR300701-01	4-Nitroisoindolin-1-one
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OR78982-01	4-Chloro-7-nitroisoindolin-1-one
OR1058424-01	3,3-Dimethyl-6-nitroisoindolin-1-one
OR1010554-01	2-Methyl-5-Nitroisoindoline-1,3-Dione
PC1018444-01	2-methyl-1- (2-methyl-5- (trifluoromethyl) phenyl) propan-1-one

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