5-(Methoxymethyl)-1H-pyrrole-2-carbaldehyde
PubChem CID: 86063753
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| Compound Synonyms | 5-(methoxymethyl)-1h-pyrrole-2-carbaldehyde, 862599-39-1 |
|---|---|
| Topological Polar Surface Area | 42.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 116.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(methoxymethyl)-1H-pyrrole-2-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C7H9NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BOXJWCCJFRQJLV-UHFFFAOYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -1.214 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.807 |
| Compound Name | 5-(Methoxymethyl)-1H-pyrrole-2-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 139.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 139.063 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 139.15 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9944547999999999 |
| Inchi | InChI=1S/C7H9NO2/c1-10-5-7-3-2-6(4-9)8-7/h2-4,8H,5H2,1H3 |
| Smiles | COCC1=CC=C(N1)C=O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients