Home > Compound List > Compound details
MFCD01313782 molecular structure
click picture or here to close

1-benzyl-5-nitro-1H-indole-3-carbaldehyde

ChemBase ID: 73532
Molecular Formular: C16H12N2O3
Molecular Mass: 280.27808
Monoisotopic Mass: 280.08479225
SMILES and InChIs

SMILES:
n1(c2c(cc(cc2)[N+](=O)[O-])c(c1)C=O)Cc1ccccc1
Canonical SMILES:
O=Cc1cn(c2c1cc(cc2)[N+](=O)[O-])Cc1ccccc1
InChI:
InChI=1S/C16H12N2O3/c19-11-13-10-17(9-12-4-2-1-3-5-12)16-7-6-14(18(20)21)8-15(13)16/h1-8,10-11H,9H2
InChIKey:
SOPMEIKWKUESBL-UHFFFAOYSA-N

Cite this record

CBID:73532 http://www.chembase.cn/molecule-73532.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-5-nitro-1H-indole-3-carbaldehyde
IUPAC Traditional name
1-benzyl-5-nitroindole-3-carbaldehyde
Synonyms
1-Benzyl-5-nitroindole-3-carboxaldehyde
MDL Number
MFCD01313782
PubChem SID
162038451
PubChem CID
2735490

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR01625 external link Add to cart Please log in.
Data Source Data ID
PubChem 2735490 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6726434  LogD (pH = 7.4) 3.6726434 
Log P 3.6726434  Molar Refractivity 80.5625 cm3
Polarizability 30.646894 Å3 Polar Surface Area 67.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
173-174°C expand Show data source
Storage Warning
Irritant 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