Methyl 2-amino-4-cyanobenzoate - CAS 159847-83-3
Catalog: |
BB059426 |
Product Name: |
Methyl 2-amino-4-cyanobenzoate |
CAS: |
159847-83-3 |
Synonyms: |
METHYL 2-AMINO-4-CYANOBENZOATE; Benzoic acid, 2-amino-4-cyano-, methyl ester; Methyl-2-amino-4-cyanobenzoate |
IUPAC Name: | methyl 2-amino-4-cyanobenzoate |
Description: | Methyl 2-amino-4-cyanobenzoate |
Molecular Weight: | 176.17 |
Molecular Formula: | C9H8N2O2 |
Canonical SMILES: | COC(=O)C1=C(C=C(C=C1)C#N)N |
InChI: | InChI=1S/C9H8N2O2/c1-13-9(12)7-3-2-6(5-10)4-8(7)11/h2-4H,11H2,1H3 |
InChI Key: | VCYAYJCEAKQYAM-UHFFFAOYSA-N |
Complexity: | 243 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 176.058577502 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 176.058577502 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 76.1Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.4 |
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