2-Methoxy-5-nitropyridinium-1-olate

CAT: 0127-OR24896Size: 1 EachDry Ice: NoHazardous: No

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CAS Number

96530-77-7

MDL Number

MFCD01570283

Smiles

COc1ccc (c[n+]1[O-]) [N+] (=O) [O-]

Chemical Information

2-Methoxy-5-nitropyridine 1-oxide

CAS Number	96530-77-7
PubChem CID	2778213
IUPAC Name	2-methoxy-5-nitro-1-oxidopyridin-1-ium
Molecular Formula	C6H6N2O4
Molecular Weight	170.12
XLogP	0
Topological Polar Surface Area	80.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	12
Formal Charge	0
Complexity	169

SMILES

COC1=[N+](C=C(C=C1)[N+](=O)[O-])[O-]

InChI

InChI=1S/C6H6N2O4/c1-12-6-3-2-5(8(10)11)4-7(6)9/h2-4H,1H3

InChIKey

RGAKCIBYQOYHDR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 96530-77-7

CID: 2778213

Formula: C6H6N2O4

MW: 170.12

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	170.12
XLogP3	0
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	170.03275668
Monoisotopic Mass	170.03275668
Topological Polar Surface Area	80.5 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	169
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
OR21516	2-[ (4-methylphenyl) sulphonyl]-5-nitropyridinium-1-olate
OR21515	2-[ (4-chlorophenyl) sulphonyl]-5-nitropyridinium-1-olate
OR25497	5-methoxy-2,1,3-benzoxadiazol-1-ium-1-olate
OR25738	4-bromo-5-methoxy-2,1,3-benzoxadiazol-1-ium-1-olate
OR307201	4-Methoxy-2,3-dimethylpyridin-1-ium-1-olate
OR307238	2,5-Dibromopyridin-1-ium-1-olate
OR25822-01	2-Cyanopyridinium-1-olate
OR26203	2- (5-nitro-2-pyridyl) -1-oxohydrazinium-1-olate
OR307223-01	2-Bromo-5-methylpyridin-1-ium-1-olate
OR307242	2-Methyl-5-propanoylpyridin-1-ium-1-olate

Catalog	Name
sc-268087	5-methoxy-2,1,3-benzoxadiazol-1-ium-1-olate
ZAA20700-01	5-Hydroxy-2-methylpyridin-1-ium-1-olate
sc-338432A	Potassium 5-cyano-1,1,1-trifluoro-6-methoxy-6-oxo-2,4-hexadien-2-olate
BCA03735-01	5- (Ethoxycarbonyl) -2-methylpyrazin-1-ium-1-olate
JH316910	Butan-1-olate, tantalum (5+)
QDA92416-01	5-Methoxyquinolin-1-ium-1-olate
XZC21012-01	Sodium 3-methoxy-3-oxoprop-1-en-1-olate
sc-223664A	4-phenyl-1,3,2-Oxathiazolylium-5-olate
415045-01	2-Amino-3,5-dibromopyrazin-1-ium-1-olate
QLB36989-01	5- (Hydroxymethyl) -2- (trifluoromethyl) pyridin-1-ium-1-olate