Mandelonitrile, (+)-
PubChem CID: 9548674
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| Compound Synonyms | 10020-96-9, (R)-2-Hydroxy-2-phenylacetonitrile, (R)-mandelonitrile, (R)-(+)-mandelonitrile, (+)-mandelonitrile, Mandelonitrile, (+)-, Benzeneacetonitrile, alpha-hydroxy-, (alphaR)-, Mandelonitrile D-form [MI], (R)-Hydroxy(phenyl)acetonitrile, d-mandelonitrile, (+)-alpha-Mandelonitrile, (2R)-2-hydroxy-2-phenylacetonitrile, B46TK780ZC, (2R)-hydroxy(phenyl)acetonitrile, (R)-(+)-ALPHA-HYDROXYBENZENE-ACETONITRILE, MFCD01320485, MANDELONITRILE, D-, (2R)-2-Hydroxy-2-phenyl-acetonitrile, (+)-(alphaR)-alpha-Hydroxybenzeneacetonitrile, (2r)-Hydroxy(Phenyl)ethanenitrile, (+)-.ALPHA.-MANDELONITRILE, (R)-(+)-alpha-Hydroxybenzeneacetonitrile, (+)-(.ALPHA.R)-.ALPHA.-HYDROXYBENZENEACETONITRILE, BENZENEACETONITRILE, .ALPHA.-HYDROXY-, (.ALPHA.R)-, UNII-B46TK780ZC, MXN, Benzeneacetonitrile, a-hydroxy-, (aR)-, MANDELONITRILE D-FORM, SCHEMBL6061809, CHEBI:18450, DTXSID50429525, (R)-(+)-Mandelonitrile, 97%, (R)-(+)-alpha-cyanobenzyl alcohol, AKOS016842280, FM71455, C00561, G78405, Q27109028, 624-802-0 |
|---|---|
| Topological Polar Surface Area | 44.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 141.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | Q9H227 |
| Iupac Name | (2R)-2-hydroxy-2-phenylacetonitrile |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Xlogp | 1.0 |
| Superclass | Benzenoids |
| Molecular Formula | C8H7NO |
| Prediction Swissadme | 0.0 |
| Inchi Key | NNICRUQPODTGRU-QMMMGPOBSA-N |
| Fcsp3 | 0.125 |
| Logs | -4.457 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.989 |
| Synonyms | (+)-Mandelonitrile, (R)-(+)-Mandelonitrile, D-Mandelonitrile, Benzaldehyde cyanohydrin, (R)-Mandelonitrile |
| Compound Name | Mandelonitrile, (+)- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 133.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 133.053 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 133.15 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -1.6798299999999997 |
| Inchi | InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m0/s1 |
| Smiles | C1=CC=C(C=C1)[C@H](C#N)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Benzene and substituted derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Hippomane Mancinella (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Prunus Armeniaca (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Prunus Mandshurica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Prunus Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients