2-Methyl-6-nitroisoindolin-1-one

CAT: 0127-OR1038059-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR1038059-01Size:1 g

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CAS Number

564467-91-0

MDL Number

MFCD20226157

Purity

97%

Smiles

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

Chemical Information

2-Methyl-6-nitro-isoindolin-1-one

CAS Number	564467-91-0
PubChem CID	69393677
IUPAC Name	2-methyl-6-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=C(C=C2)[N+](=O)[O-]

InChI

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

InChIKey

ZAEFFIFTXQYMPA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 564467-91-0

CID: 69393677

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
OR1052150-01	2-Methyl-5-nitroisoindolin-1-one
OR81027-01	2-Methyl-4-nitroisoindolin-1-one
OR1070608-01	2-Methyl-7-nitroisoindolin-1-one
OR1051477	4-Bromo-6-nitroisoindolin-1-one
OR1058424-01	3,3-Dimethyl-6-nitroisoindolin-1-one
OR305280-01	5-Nitroisoindolin-1-one
OR300701-01	4-Nitroisoindolin-1-one
OR78982-01	4-Chloro-7-nitroisoindolin-1-one
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OR1071151-01	1-Methyl-1,6-dihydropyridin-2 (3H) -one

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