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21901-34-8 molecular structure
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3-methyl-5-nitro-1,2-dihydropyridin-2-one

ChemBase ID: 286722
Molecular Formular: C6H6N2O3
Molecular Mass: 154.12344
Monoisotopic Mass: 154.03784206
SMILES and InChIs

SMILES:
Cc1cc(c[nH]c1=O)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1c[nH]c(=O)c(c1)C
InChI:
InChI=1S/C6H6N2O3/c1-4-2-5(8(10)11)3-7-6(4)9/h2-3H,1H3,(H,7,9)
InChIKey:
FPTYZBDNBMVYCL-UHFFFAOYSA-N

Cite this record

CBID:286722 http://www.chembase.cn/molecule-286722.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-5-nitro-1,2-dihydropyridin-2-one
IUPAC Traditional name
3-methyl-5-nitro-1H-pyridin-2-one
Synonyms
3-Methyl-5-nitropyridin-2-ol
CAS Number
21901-34-8
MDL Number
MFCD03095073
PubChem SID
180672253
PubChem CID
89097

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD3521 Please log in.
Data Source Data ID
PubChem 89097 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.788505  H Acceptors
H Donor LogD (pH = 5.5) 0.030313466 
LogD (pH = 7.4) 0.01513125  Log P 0.030511422 
Molar Refractivity 37.6168 cm3 Polarizability 13.8012495 Å3
Polar Surface Area 72.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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