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107833-98-7 molecular structure
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3-{[2-(nitrooxy)ethyl]carbamoyl}pyridin-1-ium-1-olate

ChemBase ID: 175091
Molecular Formular: C8H9N3O5
Molecular Mass: 227.17416
Monoisotopic Mass: 227.0542204
SMILES and InChIs

SMILES:
[n+]1(cccc(c1)C(=O)NCCO[N+](=O)[O-])[O-]
Canonical SMILES:
[O-][N+](=O)OCCNC(=O)c1ccc[n+](c1)[O-]
InChI:
InChI=1S/C8H9N3O5/c12-8(9-3-5-16-11(14)15)7-2-1-4-10(13)6-7/h1-2,4,6H,3,5H2,(H,9,12)
InChIKey:
NALIEKHMDVZBFP-UHFFFAOYSA-N

Cite this record

CBID:175091 http://www.chembase.cn/molecule-175091.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[2-(nitrooxy)ethyl]carbamoyl}pyridin-1-ium-1-olate
IUPAC Traditional name
3-{[2-(nitrooxy)ethyl]carbamoyl}pyridin-1-ium-1-olate
Synonyms
N-[2-(Nitrooxy)ethyl]-3-pyridinecarboxamide 1-Oxide
Nicorandil N-Oxide
CAS Number
107833-98-7
PubChem SID
164231001
PubChem CID
46782470

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N398530 external link Add to cart
PubChem 46782470 external link
Data Source Data ID Price
TRC
N398530 external link Add to cart Please log in.
Data Source Data ID
PubChem 46782470 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.195126  H Acceptors
H Donor LogD (pH = 5.5) -1.1954188 
LogD (pH = 7.4) -1.1954182  Log P -1.1954176 
Molar Refractivity 54.552 cm3 Polarizability 19.294624 Å3
Polar Surface Area 109.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N398530 external link
A Nicorandil (N398500) derivative

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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