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37110-15-9 molecular structure
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(E)-N-[(1-methyl-1H-pyrrol-2-yl)methylidene]hydroxylamine

ChemBase ID: 42134
Molecular Formular: C6H8N2O
Molecular Mass: 124.14052
Monoisotopic Mass: 124.06366289
SMILES and InChIs

SMILES:
n1(c(/C=N/O)ccc1)C
Canonical SMILES:
O/N=C/c1cccn1C
InChI:
InChI=1S/C6H8N2O/c1-8-4-2-3-6(8)5-7-9/h2-5,9H,1H3/b7-5+
InChIKey:
IUPMPNSDKOHWPJ-FNORWQNLSA-N

Cite this record

CBID:42134 http://www.chembase.cn/molecule-42134.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(E)-N-[(1-methyl-1H-pyrrol-2-yl)methylidene]hydroxylamine
IUPAC Traditional name
(E)-N-[(1-methylpyrrol-2-yl)methylidene]hydroxylamine
Synonyms
1-Methyl-1H-pyrrole-2-carbaldehyde oxime
CAS Number
37110-15-9
MDL Number
MFCD09054061
PubChem SID
162046897
PubChem CID
9554796

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9554796 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.272363  H Acceptors
H Donor LogD (pH = 5.5) 0.917883 
LogD (pH = 7.4) 0.918772  Log P 0.91878927 
Molar Refractivity 35.9967 cm3 Polarizability 13.050319 Å3
Polar Surface Area 37.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
146 - 148 °C expand Show data source
146-148°C expand Show data source
Partition Coefficient
1.365 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
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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