Home > Compound List > Compound details
36131-51-8 molecular structure
click picture or here to close

3-nitro-1H-pyrrole-2-carbaldehyde

ChemBase ID: 814589
Molecular Formular: C5H4N2O3
Molecular Mass: 140.09686
Monoisotopic Mass: 140.022192
SMILES and InChIs

SMILES:
[nH]1c(c(cc1)[N+](=O)[O-])C=O
Canonical SMILES:
O=Cc1[nH]ccc1[N+](=O)[O-]
InChI:
InChI=1S/C5H4N2O3/c8-3-4-5(7(9)10)1-2-6-4/h1-3,6H
InChIKey:
PRLMCZULYOYCOF-UHFFFAOYSA-N

Cite this record

CBID:814589 http://www.chembase.cn/molecule-814589.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-nitro-1H-pyrrole-2-carbaldehyde
IUPAC Traditional name
3-nitro-1H-pyrrole-2-carbaldehyde
Synonyms
3-nitro-1H-pyrrole-2-carbaldehyde
CAS Number
36131-51-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36784 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36784 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.829973  H Acceptors
H Donor LogD (pH = 5.5) 0.6256174 
LogD (pH = 7.4) 0.62560207  Log P 0.62561756 
Molar Refractivity 33.5988 cm3 Polarizability 11.958154 Å3
Polar Surface Area 76.0 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle