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MFCD01313787 molecular structure
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2-(3-nitrobenzoyl)-1-benzofuran-5-carbaldehyde

ChemBase ID: 84708
Molecular Formular: C16H9NO5
Molecular Mass: 295.24636
Monoisotopic Mass: 295.04807239
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(ccc1)C(=O)c1cc2c(ccc(c2)C=O)o1)[O-]
Canonical SMILES:
O=Cc1ccc2c(c1)cc(o2)C(=O)c1cccc(c1)[N+](=O)[O-]
InChI:
InChI=1S/C16H9NO5/c18-9-10-4-5-14-12(6-10)8-15(22-14)16(19)11-2-1-3-13(7-11)17(20)21/h1-9H
InChIKey:
IWAIXMUXSLYQRE-UHFFFAOYSA-N

Cite this record

CBID:84708 http://www.chembase.cn/molecule-84708.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-nitrobenzoyl)-1-benzofuran-5-carbaldehyde
IUPAC Traditional name
2-(3-nitrobenzoyl)-1-benzofuran-5-carbaldehyde
Synonyms
2-(3-nitrobenzoyl)-1-benzofuran-5-carboxaldehyde
MDL Number
MFCD01313787
PubChem SID
162071824
PubChem CID
2794867

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2794867 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1642098  LogD (pH = 7.4) 3.1642098 
Log P 3.1642098  Molar Refractivity 79.2608 cm3
Polarizability 30.122671 Å3 Polar Surface Area 93.1 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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