Home > Compound List > Compound details
24647-78-7 molecular structure
click picture or here to close

methyl 4-nitrothiophene-2-carboxylate

ChemBase ID: 77402
Molecular Formular: C6H5NO4S
Molecular Mass: 187.1732
Monoisotopic Mass: 186.99392865
SMILES and InChIs

SMILES:
s1cc([N+](=O)[O-])cc1C(=O)OC
Canonical SMILES:
[O-][N+](=O)c1cc(sc1)C(=O)OC
InChI:
InChI=1S/C6H5NO4S/c1-11-6(8)5-2-4(3-12-5)7(9)10/h2-3H,1H3
InChIKey:
ABWPLDHHOYVTPB-UHFFFAOYSA-N

Cite this record

CBID:77402 http://www.chembase.cn/molecule-77402.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-nitrothiophene-2-carboxylate
IUPAC Traditional name
methyl 4-nitrothiophene-2-carboxylate
Synonyms
2-(Methoxycarbonyl)-4-nitrothiophene
Methyl 4-nitrothiophene-2-carboxylate
CAS Number
24647-78-7
MDL Number
MFCD09864849
PubChem SID
162042275
PubChem CID
5325934

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR14762 external link Add to cart Please log in.
Data Source Data ID
PubChem 5325934 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.045124  H Acceptors
H Donor LogD (pH = 5.5) 1.8295883 
LogD (pH = 7.4) 1.8295883  Log P 1.8295883 
Molar Refractivity 42.2979 cm3 Polarizability 15.559616 Å3
Polar Surface Area 72.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
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