3-Diazotyramine hydrochloride
PubChem CID: 3028066
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| Compound Synonyms | 3-Diazotyramine hydrochloride, 3-Diazotyramine.HCl, 3-Diazotyramine HCl, DTXSID4020408, NIOSH/GU5426700, Tyramine, 3-diazo-, hydrochloride, 863378-87-4, GU54267000, 4-(2-Aminoethyl)-6-diazo-2,4-cyclohexadienone hydrochloride, 2,4-Cyclohexadienone, 4-(2-aminoethyl)-6-diazo-, hydrochloride, 4-(2-aminoethyl)-6-diazocyclohexa-2,4-dien-1-one hydrochloride |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | NCCcccccc6)[N+]#N)))[O-].Cl |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Phenethylamines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 186.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(2-aminoethyl)-2-diazoniophenolate, hydrochloride |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H10ClN3O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | IKBSGRILSGXEFM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 3-diazotyramine |
| Esol Class | Soluble |
| Functional Groups | CN, Cl, c[N+]#N, c[O-] |
| Compound Name | 3-Diazotyramine hydrochloride |
| Exact Mass | 199.051 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 199.051 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 199.64 |
| Gi Absorption | True |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H9N3O.ClH/c9-4-3-6-1-2-8(12)7(5-6)11-10, /h1-2,5H,3-4,9H2, 1H |
| Smiles | C1=CC(=C(C=C1CCN)[N+]#N)[O-].Cl |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/3679387