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33543-81-6 molecular structure
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4-nitro-1H-imidazole-2-carbaldehyde

ChemBase ID: 802309
Molecular Formular: C4H3N3O3
Molecular Mass: 141.08492
Monoisotopic Mass: 141.01744097
SMILES and InChIs

SMILES:
[nH]1c(nc(c1)[N+](=O)[O-])C=O
Canonical SMILES:
O=Cc1[nH]cc(n1)[N+](=O)[O-]
InChI:
InChI=1S/C4H3N3O3/c8-2-3-5-1-4(6-3)7(9)10/h1-2H,(H,5,6)
InChIKey:
MDIIOVRYTOGGBO-UHFFFAOYSA-N

Cite this record

CBID:802309 http://www.chembase.cn/molecule-802309.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-nitro-1H-imidazole-2-carbaldehyde
IUPAC Traditional name
4-nitro-1H-imidazole-2-carbaldehyde
Synonyms
1H-IMIDAZOLE-2-CARBOXALDEHYDE, 4-NITRO-
CAS Number
33543-81-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O18764 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O18764 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.8047843  H Acceptors
H Donor LogD (pH = 5.5) 0.7658902 
LogD (pH = 7.4) 0.6300909  Log P 0.7679575 
Molar Refractivity 31.6948 cm3 Polarizability 11.182408 Å3
Polar Surface Area 88.89 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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