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4-Pyridinecarboxamide 1-Oxide

CAT: 0572-TRC-P991500-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P991500-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
38557-82-3
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
NC(=O)c1cc[n+]([O-])cc1
Molecular Formula
C6 H6 N2 O2
Molecular Weight
138.12
InChI
InChI=1S/C6H6N2O2/c7-6(9)5-1-3-8(10)4-2-5/h1-4H,(H2,7,9)
Additionnal Information
IUPAC name: 1-oxidopyridin-1-ium-4-carboxamide
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Isonicotinamide 1-oxide
CAS Number38557-82-3
PubChem CID72966
IUPAC Name1-oxidopyridin-1-ium-4-carboxamide
Molecular FormulaC6H6N2O2
Molecular Weight138.12
XLogP-1.3
Topological Polar Surface Area68.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count10
Formal Charge0
Complexity130
SMILES
C1=C[N+](=CC=C1C(=O)N)[O-]
InChI
InChI=1S/C6H6N2O2/c7-6(9)5-1-3-8(10)4-2-5/h1-4H,(H2,7,9)
InChIKey
NZUWTGHVOISMHN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Isonicotinamide 1-oxide
CAS: 38557-82-3
CID: 72966
Formula: C6H6N2O2
MW: 138.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight138.12
XLogP3-1.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass138.042927438
Monoisotopic Mass138.042927438
Topological Polar Surface Area68.6 Ų
Heavy Atom Count10
Formal Charge0
Complexity130
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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