3-Cyanopyridine 1-Oxide

CAT: 1299-RG-A261511-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RG-A261511-01Size:10 mg

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CAS Number

149060-64-0

Synonyms

3-cyanopyridine 1-oxide

Molecular Formula

C6H4N2O

Molecular Weight

120.11

Product Name Synonym

3-cyanopyridine 1-oxide

Chemical Information

Nicotinonitrile 1-oxide

CAS Number	149060-64-0
PubChem CID	84686
IUPAC Name	1-oxidopyridin-1-ium-3-carbonitrile
Molecular Formula	C6H4N2O
Molecular Weight	120.11
XLogP	-0.5
Topological Polar Surface Area	49.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Heavy Atom Count	9
Formal Charge	0
Complexity	137

SMILES

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

InChI

InChI=1S/C6H4N2O/c7-4-6-2-1-3-8(9)5-6/h1-3,5H

InChIKey

WOOVSQCALYYUDO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 149060-64-0

CID: 84686

Formula: C6H4N2O

MW: 120.11

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	120.11
XLogP3	-0.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	120.032362755
Monoisotopic Mass	120.032362755
Topological Polar Surface Area	49.3 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	137
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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RG-A261512-01	3-Carboxypyridine 1-Oxide
RG-E141656-01	3-aminopyridine 1-oxide
RG-P022792-01	3-Mercaptopyridine 1-Oxide
RG-C081219-01	3- (3-Chlorophenethyl) Pyridine 1-Oxide
RG-A263558-01	3,6-Dichloropyridazine 1-Oxide
RG-E140914-01	1,3,5,7-tetraazaadamantane 1-oxide
RG-E141683-01	3-methoxythiophene-2-carbaldehyde 1-oxide

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