3-(4-Bromo-3,5-dimethoxyphenyl)-2-(methoxymethyl)-2-propenenitrile - CAS 56518-39-9
Catalog: |
BB055270 |
Product Name: |
3-(4-Bromo-3,5-dimethoxyphenyl)-2-(methoxymethyl)-2-propenenitrile |
CAS: |
56518-39-9 |
Synonyms: |
(E)-3-(4-Bromo-3,5-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile; 3-(4-Bromo-3,5-dimethoxyphenyl)-2-(methoxymethyl)-2-propenenitrile; 3-(4-Bromo-3,5-dimethoxyphenyl)-2-methoxymethylpropenenitrile |
IUPAC Name: | (E)-3-(4-bromo-3,5-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile |
Description: | Intermediate in the synthesis of Brodimoprim (B678100). |
Molecular Weight: | 312.16 |
Molecular Formula: | C13H14BrNO3 |
Canonical SMILES: | COCC(=CC1=CC(=C(C(=C1)OC)Br)OC)C#N |
InChI: | InChI=1S/C13H14BrNO3/c1-16-8-10(7-15)4-9-5-11(17-2)13(14)12(6-9)18-3/h4-6H,8H2,1-3H3/b10-4+ |
InChI Key: | FZVLRBPIBXTWKY-ONNFQVAWSA-N |
Solubility: | Dimethyl Sulfoxide |
Appearance: | Yellow Crystals |
Complexity: | 322 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 1 |
Exact Mass: | 311.01571 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 311.01571 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 51.5Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.4 |
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