Nicotinaldehyde N-oxide

CAT: 0024-sc-506726Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-506726Size:250 mg

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CAS Number

22346-73-2

Chemical Information

3-Pyridinecarboxaldehyde, 1-oxide

CAS Number	22346-73-2
PubChem CID	6453122
IUPAC Name	1-oxidopyridin-1-ium-3-carbaldehyde
Molecular Formula	C6H5NO2
Molecular Weight	123.11
XLogP	-0.8
Topological Polar Surface Area	42.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	9
Formal Charge	0
Complexity	105

SMILES

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

InChI

InChI=1S/C6H5NO2/c8-5-6-2-1-3-7(9)4-6/h1-5H

InChIKey

LNYJHQOHEHEMOO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 22346-73-2

CID: 6453122

Formula: C6H5NO2

MW: 123.11

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	123.11
XLogP3	-0.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	123.032028402
Monoisotopic Mass	123.032028402
Topological Polar Surface Area	42.5 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	105
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
sc-334890A	2- (Phenylsulfanyl) nicotinaldehyde
sc-325702	6- (Methylamino) nicotinaldehyde
sc-321061	2- (Dimethylamino) nicotinaldehyde
sc-262744A	6- (Dimethylamino) nicotinaldehyde
sc-261514	4- (Tributylstannyl) nicotinaldehyde
sc-261514A	4- (Tributylstannyl) nicotinaldehyde
sc-325702A	6- (Methylamino) nicotinaldehyde
sc-262744	6- (Dimethylamino) nicotinaldehyde
sc-334890	2- (Phenylsulfanyl) nicotinaldehyde
sc-215498	N, N-Dimethyldodecylamine N-oxide

Catalog	Name
OR305425	Nicotinaldehyde N-oxide
GTR19255214-01	Nicotinaldehyde
RM-N091208-01	Nilotinib N-Oxide (Imidazole N-Oxide)
AR-R11840-01	Ribociclib N-Oxide (Piperazine N-Oxide)
CS-EO-00371	Ribociclib N-Oxide (Piperzine N-Oxide)
CS-O-46378	Chlorpheniramine N-oxide (Pyridine-N-oxide)
AR-R11714-01	Rupatadine N-Oxide (Piperidine N-Oxide)
RM-N091209-01	Nilotinib N-Oxide (Pyrimidine N-Oxide)
AR-N01536-01	Nilotinib N-Oxide (Pyridine N-Oxide)
AR-B01299-01	Benzhexol N-Oxide (Trihexyphenidyl N-Oxide)