2,5-Dimethyl 3-nitrothiophene-2,5-dicarboxylate - CAS 858840-42-3
Catalog: |
BB066809 |
Product Name: |
2,5-Dimethyl 3-nitrothiophene-2,5-dicarboxylate |
CAS: |
858840-42-3 |
Synonyms: |
2,5-DIMETHYL 3-NITROTHIOPHENE-2,5-DICARBOXYLATE; dimethyl 3-nitrothiophene-2,5-dicarboxylate; dimethyl3-nitrothiophene-2,5-dicarboxylate |
IUPAC Name: | dimethyl 3-nitrothiophene-2,5-dicarboxylate |
Description: | 2,5-Dimethyl 3-nitrothiophene-2,5-dicarboxylate |
Molecular Weight: | 245.21 |
Molecular Formula: | C8H7NO6S |
Canonical SMILES: | COC(=O)C1=CC(=C(S1)C(=O)OC)[N+](=O)[O-] |
InChI: | InChI=1S/C8H7NO6S/c1-14-7(10)5-3-4(9(12)13)6(16-5)8(11)15-2/h3H,1-2H3 |
InChI Key: | YWBOQVIGDBXVPY-UHFFFAOYSA-N |
Complexity: | 314 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 244.99940812 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 244.99940812 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 127Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.8 |
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