3-Formyl-2-methoxybenzonitrile - CAS 21962-48-1
Catalog: |
BB064606 |
Product Name: |
3-Formyl-2-methoxybenzonitrile |
CAS: |
21962-48-1 |
Synonyms: |
2-Methoxy-isophthalaldehydonitrile; 3-Formyl-o-anisonitrile |
IUPAC Name: | 3-formyl-2-methoxybenzonitrile |
Description: | 3-Formyl-2-methoxybenzonitrile is a building block. It is used in the synthetic preparation of indazolones as modulators of TNF signaling. |
Molecular Weight: | 161.16 |
Molecular Formula: | C9H7NO2 |
Canonical SMILES: | COC1=C(C=CC=C1C#N)C=O |
InChI: | InChI=1S/C9H7NO2/c1-12-9-7(5-10)3-2-4-8(9)6-11/h2-4,6H,1H3 |
InChI Key: | ZTLGJHMOOMMZDE-UHFFFAOYSA-N |
References: | Breinlinger, E., et al. PCT Int. Appl. (2016), WO 2016168638 A1 20161020. |
Complexity: | 206 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 161.047678466 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 161.047678466 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 50.1Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.1 |
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