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162104011 molecular structure
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2-[(4-nitro-1H-pyrazol-1-yl)methoxy]benzaldehyde

ChemBase ID: 71726
Molecular Formular: C11H9N3O4
Molecular Mass: 247.20686
Monoisotopic Mass: 247.05930578
SMILES and InChIs

SMILES:
n1(cc(cn1)[N+](=O)[O-])COc1ccccc1C=O
Canonical SMILES:
O=Cc1ccccc1OCn1ncc(c1)[N+](=O)[O-]
InChI:
InChI=1S/C11H9N3O4/c15-7-9-3-1-2-4-11(9)18-8-13-6-10(5-12-13)14(16)17/h1-7H,8H2
InChIKey:
OOTNRWLHOQKJJB-UHFFFAOYSA-N

Cite this record

CBID:71726 http://www.chembase.cn/molecule-71726.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4-nitro-1H-pyrazol-1-yl)methoxy]benzaldehyde
IUPAC Traditional name
2-[(4-nitropyrazol-1-yl)methoxy]benzaldehyde
Synonyms
2-[(4-Nitro-1H-pyrazol-1-yl)methoxy]benzaldehyde
PubChem SID
162104011
PubChem CID
53371447

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 53371447 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8077422  LogD (pH = 7.4) 1.807743 
Log P 1.807743  Molar Refractivity 74.2318 cm3
Polarizability 23.119911 Å3 Polar Surface Area 89.94 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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