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4245-76-5 molecular structure
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(E)-2-methyl-1-nitroguanidine

ChemBase ID: 180137
Molecular Formular: C2H6N4O2
Molecular Mass: 118.09464
Monoisotopic Mass: 118.04907545
SMILES and InChIs

SMILES:
[N+](=O)(N/C(=N/C)/N)[O-]
Canonical SMILES:
[O-][N+](=O)N/C(=N/C)/N
InChI:
InChI=1S/C2H6N4O2/c1-4-2(3)5-6(7)8/h1H3,(H3,3,4,5)
InChIKey:
XCXKNNGWSDYMMS-UHFFFAOYSA-N

Cite this record

CBID:180137 http://www.chembase.cn/molecule-180137.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(E)-2-methyl-1-nitroguanidine
IUPAC Traditional name
(E)-2-methyl-1-nitroguanidine
Synonyms
2-Methyl-1-nitroguanidine
CAS Number
4245-76-5
PubChem SID
164236047
PubChem CID
20237

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 20237 external link
Chemik CHO0167 external link Add to cart
Data Source Data ID Price
Chemik
CHO0167 external link Add to cart Please log in.
Data Source Data ID
PubChem 20237 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.289119  H Acceptors
H Donor LogD (pH = 5.5) -1.1887248 
LogD (pH = 7.4) -0.61413866  Log P -0.59789515 
Molar Refractivity 27.3269 cm3 Polarizability 9.477058 Å3
Polar Surface Area 96.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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