4-Hydroxybenzyl cyanide
PubChem CID: 26548
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| Compound Synonyms | 14191-95-8, 4-Hydroxyphenylacetonitrile, 4-Hydroxybenzyl cyanide, 2-(4-hydroxyphenyl)acetonitrile, (4-Hydroxyphenyl)acetonitrile, Benzeneacetonitrile, 4-hydroxy-, 4-HYDROXYBENZYLCYANIDE, 4-Hydroxybenzeneacetonitrile, p-Hydroxybenzyl cyanide, p-Hydroxyphenylacetonitrile, Acetonitrile, (p-hydroxyphenyl)-, 4-(Cyanomethyl)phenol, EINECS 238-046-0, MFCD00002383, NSC 76080, UNII-18Q5J224RM, BRN 1934470, 18Q5J224RM, 4-Hydroxyphenylacetic acid nitrile, NSC-76080, CHEBI:16667, DTXSID90161856, 4-10-00-00554 (Beilstein Handbook Reference), PHBC, ACETIC ACID,(4-HYDROXYPHENYL),NITRILE 4-HYDROXY-BENZYLCYANIDE, p-hydroxybenzylcyanide, (4-hydroxy-phenyl)-acetonitrile, alpha-cyano-p-cresol, para-hydroxybenzyl cyanide, bmse000441, p-hydroxy phenyl acetonitrile, 4-Hydroxyphenylacetate nitrile, SCHEMBL448467, 4-(hydroxy)phenyl acetonitrile, Acetonitrile, 4-hydroxyphenyl-, DTXCID6084347, 4-Hydroxyphenylacetonitrile, 98%, HMS1786P20, NSC76080, STR01465, AKOS000121408, CS-W016539, FH24478, HY-W015823, PS-4572, Benzeneacetonitrile, 4-hydroxy- (9CI), AC-10551, PD158329, DB-028916, H0657, NS00024606, EN300-18729, C03766, AE-562/40164564, 4-Hydroxybenzyl cyanide, 4-Hydroxy-benzeneacetonitrile, Q27102019, Z90120144, 7898C7A4-5D46-437F-8474-B1E83F66AFE5, ACETIC ACID,(4-HYDROXYPHENYL),NITRILE 4-HYDROXY-BENZYLCYANIDE, 3AQ |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Aminoacids |
| Deep Smiles | N#CCcccccc6))O |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Isolated from white mustard (Brassica alba) as a dec. product of 4-Hydroxybenzyl glucosinolate <ht>KZZ54-K</ht>. 4-Hydroxybenzeneacetonitrile is found in many foods, some of which are cucumber, strawberry, black-eyed pea, and jute. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzyl cyanides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 139.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4-hydroxyphenyl)acetonitrile |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.5 |
| Superclass | Benzenoids |
| Subclass | Benzyl cyanides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H7NO |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AYKYOOPFBCOXSL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.125 |
| Logs | -5.953 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 4.704 |
| Synonyms | (4-Hydroxyphenyl)acetonitrile, 4-(Cyanomethyl)phenol, 4-Hydroxybenzeneacetonitrile, 4-Hydroxybenzyl cyanide, 4-Hydroxybenzylcyanide, 4-Hydroxyphenylacetate nitrile, 4-Hydroxyphenylacetic acid nitrile, 4-Hydroxyphenylacetonitrile, p-Hydroxybenzyl cyanide, p-Hydroxyphenylacetonitrile, P-Hydroxybenzyl cyanide, P-Hydroxyphenylacetonitrile, PHBC, 4-Hydroxybenzylcyanide, 14C-labeled, Para-hydroxybenzylcyanide, 4-hydroxyphenyl acetonitrile |
| Substituent Name | Benzyl-cyanide, Phenol, Nitrile, Carbonitrile, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Aromatic homomonocyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CC#N, cO |
| Compound Name | 4-Hydroxybenzyl cyanide |
| 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 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.9822299999999997 |
| Inchi | InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2 |
| Smiles | C1=CC(=CC=C1CC#N)O |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzyl cyanides |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Furcijuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Reference:https://doi.org/10.1002/minf.201000163 - 3. Outgoing r'ship
FOUND_INto/from Sorghum Bicolor (Plant) Rel Props:Source_db:fooddb_chem_all