2-Hydroxy-3-Methoxybenzaldehyde
PubChem CID: 8991
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| Compound Synonyms | 2-Hydroxy-3-methoxybenzaldehyde, 148-53-8, 3-Methoxysalicylaldehyde, O-VANILLIN, 2-Vanillin, 6-Formylguaiacol, ortho-vanillin, 2-Hydroxy-m-anisaldehyde, Benzaldehyde, 2-hydroxy-3-methoxy-, Orthovanilline, o-Vanilline, 6-Formyl-2-methoxyphenol, 3-Methoxy-2-hydroxybenzaldehyde, m-Anisaldehyde, 2-hydroxy-, Oxy-2 methoxy-3 benzaldehyde, MFCD00003322, Ortho vanillin, 2-Hydroxy-3-methoxy-benzaldehyde, NSC 2150, EINECS 205-715-3, BRN 0471913, CCRIS 8811, CHEBI:78339, AI3-00076, NSC-2150, UNII-008LR748FI, DTXSID5022011, 2-hydroxy-3-methoxy benzaldehyde, 008LR748FI, 4-08-00-01747 (Beilstein Handbook Reference), 2-HYDROXYL-3-METHOXYBENZALDEHYDE, HYDROXY-3-METHOXYBENZALDEHYDE, 2-, Ortho-vanillin, 99%, US8614253, .3-63, Oxy-2 methoxy-3 benzaldehyde [French], oVanilline, oVanillin, 6Formylguaiacol, o-vaniline, 0-vanillin, 2-hydroxy-3-(methyloxy)benzaldehyde, 2Hydroxymanisaldehyde, 6Formyl2methoxyphenol, o-Vanillin, 99%, 3Methoxysalicylaldehyde, mAnisaldehyde, 2hydroxy, Oxy2 methoxy3 benzaldehyde, WLN: VHR BQ CO1, 3Methoxy2hydroxybenzaldehyde, SCHEMBL16004, CHEMBL13859, Benzaldehyde, 2hydroxy3methoxy, DTXCID902011, 2-hydroxy-3 methoxybenzaldehyde, mAnisaldehyde, 2hydroxy (8CI), 3-methoxy-2-hydroxy-benzaldehyde, NSC2150, BDBM111024, 3-Methoxysalicylaldehyde, o-Vanillin, HY-Y1832, BBL009824, STK397284, AKOS000119724, CS-W008876, FH11115, AC-11135, NS-00006, 2-Hydroxy-3-methoxybenzaldehyde o-Vanillin, DB-042941, H0262, NS00024863, EN300-18431, P20004, Q309747, US8614253, .3-55, 2-HYDROXY,3-METHOXY-BENZALDEHYDE (O-VANILLIN), Z57921503, 2-HYDROXY,3-METHOXY-BENZALDEHYDE (O-VANILLIN), F2190-0634 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | COcccccc6O))C=O |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 135.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O75460, n.a. |
| Iupac Name | 2-hydroxy-3-methoxybenzaldehyde |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT1890 |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H8O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JJVNINGBHGBWJH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.125 |
| Logs | -2.001 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.164 |
| Synonyms | vanilin (ortho) |
| Esol Class | Very soluble |
| Functional Groups | cC=O, cO, cOC |
| Compound Name | 2-Hydroxy-3-Methoxybenzaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 152.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 152.15 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.9180601636363634 |
| Inchi | InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-9)8(7)10/h2-5,10H,1H3 |
| Smiles | COC1=CC=CC(=C1O)C=O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Cupressus Macrocarpa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643573 - 2. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all