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28310-13-6 molecular structure
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5-nitro-2H-1,3-benzodioxole-4-carbaldehyde

ChemBase ID: 803567
Molecular Formular: C8H5NO5
Molecular Mass: 195.129
Monoisotopic Mass: 195.01677227
SMILES and InChIs

SMILES:
c12OCOc1c(c(cc2)[N+](=O)[O-])C=O
Canonical SMILES:
O=Cc1c(ccc2c1OCO2)[N+](=O)[O-]
InChI:
InChI=1S/C8H5NO5/c10-3-5-6(9(11)12)1-2-7-8(5)14-4-13-7/h1-3H,4H2
InChIKey:
NFIMAKMUYBBCOI-UHFFFAOYSA-N

Cite this record

CBID:803567 http://www.chembase.cn/molecule-803567.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-nitro-2H-1,3-benzodioxole-4-carbaldehyde
IUPAC Traditional name
5-nitro-2H-1,3-benzodioxole-4-carbaldehyde
Synonyms
5-NITRO-1,3-BENZODIOXOLE-4-CARBALDEHYDE
CAS Number
28310-13-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O20254 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O20254 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2489659  LogD (pH = 7.4) 1.2489659 
Log P 1.2489659  Molar Refractivity 44.7294 cm3
Polarizability 16.749619 Å3 Polar Surface Area 78.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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