5-(hydroxymethyl)-1H-pyrrole-2-carbaldehyde
PubChem CID: 12416228
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| Compound Synonyms | 5-(hydroxymethyl)-1H-pyrrole-2-carbaldehyde, 67350-50-9, CHEBI:604731, 5-(hydroxymethyl)pyrrole-2-carboxaldehyde, 2-amino-6-(2-formyl-5-hydroxymethyl-1-pyrrolyl)-hexanoic acid, 1H-Pyrrole-2-carboxaldehyde,5-(hydroxymethyl)-(9ci), Epitope ID:141491, 2-Formyl-5-hydroxymethylpyrrol, CHEMBL499556, SCHEMBL17712572, DTXSID60497250, AKOS016006674, SB62063, AS-50199, DB-332708, CS-0157346, EN300-364250, O11303, Q27225782 |
|---|---|
| Topological Polar Surface Area | 53.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 9.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 105.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(hydroxymethyl)-1H-pyrrole-2-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | -0.3 |
| Molecular Formula | C6H7NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SRPREECLSOIPNK-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -1.083 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.351 |
| Compound Name | 5-(hydroxymethyl)-1H-pyrrole-2-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 125.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 125.048 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 125.13 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.680698511111111 |
| Inchi | InChI=1S/C6H7NO2/c8-3-5-1-2-6(4-9)7-5/h1-3,7,9H,4H2 |
| Smiles | C1=C(NC(=C1)C=O)CO |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stellaria Dichotoma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all