Home > Compound List > Compound details
34312-77-1 molecular structure
click picture or here to close

2-(2-nitroethenyl)thiophene

ChemBase ID: 87132
Molecular Formular: C6H5NO2S
Molecular Mass: 155.1744
Monoisotopic Mass: 155.00409941
SMILES and InChIs

SMILES:
[N+](=O)(/C=C/c1cccs1)[O-]
Canonical SMILES:
[O-][N+](=O)/C=C/c1cccs1
InChI:
InChI=1S/C6H5NO2S/c8-7(9)4-3-6-2-1-5-10-6/h1-5H
InChIKey:
UTPOWFFIBWOQRK-UHFFFAOYSA-N

Cite this record

CBID:87132 http://www.chembase.cn/molecule-87132.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-nitroethenyl)thiophene
2-[(E)-2-nitroethenyl]thiophene
IUPAC Traditional name
2-(B-nitrovinyl)thiophene
Synonyms
2-(2-nitrovinyl)thiophene
2-[(E)-2-nitroethenyl]thiophene
(E)-2-(2-Nitroethenyl)thiophene
CAS Number
34312-77-1
874-84-0
MDL Number
MFCD00069434
PubChem SID
162074248
PubChem CID
687329

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0495293  LogD (pH = 7.4) 2.0495293 
Log P 2.0495293  Molar Refractivity 37.934 cm3
Polarizability 14.4612 Å3 Polar Surface Area 43.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
1.379 expand Show data source
Purity
95+% 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