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142168-89-6 molecular structure
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N-methyl-2-(methylamino)-5-nitropyridine-3-carboxamide

ChemBase ID: 51520
Molecular Formular: C8H10N4O3
Molecular Mass: 210.19
Monoisotopic Mass: 210.0752902
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(c(nc1)NC)C(=O)NC)[O-]
Canonical SMILES:
CNC(=O)c1cc(cnc1NC)[N+](=O)[O-]
InChI:
InChI=1S/C8H10N4O3/c1-9-7-6(8(13)10-2)3-5(4-11-7)12(14)15/h3-4H,1-2H3,(H,9,11)(H,10,13)
InChIKey:
PACYUVJDLGFPOB-UHFFFAOYSA-N

Cite this record

CBID:51520 http://www.chembase.cn/molecule-51520.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-methyl-2-(methylamino)-5-nitropyridine-3-carboxamide
IUPAC Traditional name
N-methyl-2-(methylamino)-5-nitropyridine-3-carboxamide
Synonyms
N-Methyl-2-(methylamino)-5-nitronicotinamide
CAS Number
142168-89-6
MDL Number
MFCD02091150
PubChem SID
162056283
PubChem CID
331597

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 331597 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.116602  H Acceptors
H Donor LogD (pH = 5.5) 0.4870936 
LogD (pH = 7.4) 0.48710865  Log P 0.4871096 
Molar Refractivity 55.7082 cm3 Polarizability 19.101824 Å3
Polar Surface Area 99.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
243 - 245 °C expand Show data source
243-245°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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