5-Nitroisoindoline hydrochloride

CAT: 0926-ARA72769Size: 2.5 gDry Ice: NoHazardous: No

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CAT#:0926-ARA72769Size:2.5 g

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CAS Number

400727-69-7

MDL Number

MFCD08234716

Smiles

C1C2=C (CN1) C=C (C=C2) [N+] (=O) [O-].Cl

Molecular Formula

C8H9ClN2O2

Molecular Weight

200.62 g/mol

Controlled

Chemical Information

5-nitro-2,3-dihydro-1H-isoindole hydrochloride

CAS Number	400727-69-7
PubChem CID	44203005
IUPAC Name	5-nitro-2,3-dihydro-1H-isoindole;hydrochloride
Molecular Formula	C8H9ClN2O2
Molecular Weight	200.62
Topological Polar Surface Area	57.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	13
Formal Charge	0
Complexity	190

SMILES

C1C2=C(CN1)C=C(C=C2)[N+](=O)[O-].Cl

InChI

InChI=1S/C8H8N2O2.ClH/c11-10(12)8-2-1-6-4-9-5-7(6)3-8;/h1-3,9H,4-5H2;1H

InChIKey

ZUBXSPGLHKLBCF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 400727-69-7

CID: 44203005

Formula: C8H9ClN2O2

MW: 200.62

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	200.62
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	200.0352552
Monoisotopic Mass	200.0352552
Topological Polar Surface Area	57.9 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	190
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	2
Compound Is Canonicalized	Yes

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