Quinoline N-Oxide Hydrate

CAT: 0127-OR1079246-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0127-OR1079246-01Size:5 g

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CAS Number

198878-42-1

Purity

>97.0%

Smiles

C1=CC=C2C (=C1) C=CC=[N+]2[O-].O

Chemical Information

Quinoline, 1-oxide, monohydrate

CAS Number	198878-42-1
PubChem CID	152363
IUPAC Name	1-oxidoquinolin-1-ium;hydrate
Molecular Formula	C9H9NO2
Molecular Weight	163.17
Topological Polar Surface Area	26.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Heavy Atom Count	12
Formal Charge	0
Complexity	138

SMILES

C1=CC=C2C(=C1)C=CC=[N+]2[O-].O

InChI

InChI=1S/C9H7NO.H2O/c11-10-7-3-5-8-4-1-2-6-9(8)10;/h1-7H;1H2

InChIKey

CUSWDTBBCIXCRB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 198878-42-1

CID: 152363

Formula: C9H9NO2

MW: 163.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	163.17
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	163.063328530
Monoisotopic Mass	163.063328530
Topological Polar Surface Area	26.5 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	138
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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