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95298-88-7 molecular structure
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(Z)-N'-hydroxy-2-methoxyethenimidamide

ChemBase ID: 266477
Molecular Formular: C3H8N2O2
Molecular Mass: 104.10782
Monoisotopic Mass: 104.05857751
SMILES and InChIs

SMILES:
C(=N\O)(\N)/COC
Canonical SMILES:
COC/C(=N/O)/N
InChI:
InChI=1S/C3H8N2O2/c1-7-2-3(4)5-6/h6H,2H2,1H3,(H2,4,5)
InChIKey:
UNKQCVYVFHGUTQ-UHFFFAOYSA-N

Cite this record

CBID:266477 http://www.chembase.cn/molecule-266477.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(Z)-N'-hydroxy-2-methoxyethenimidamide
IUPAC Traditional name
(Z)-N'-hydroxy-2-methoxyethenimidamide
Synonyms
N'-hydroxy-2-methoxyethanimidamide
(1Z)-N'-hydroxy-2-methoxyethanimidamide
CAS Number
95298-88-7
MDL Number
MFCD09842209
MFCD05663170
PubChem SID
164322387
PubChem CID
6522291

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6522291 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.827121  H Acceptors
H Donor LogD (pH = 5.5) -1.1869156 
LogD (pH = 7.4) -1.140316  Log P -1.1377634 
Molar Refractivity 24.8631 cm3 Polarizability 9.594864 Å3
Polar Surface Area 67.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.688 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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