5-(3-bromo-1H-pyrrol-2-yl)-3-methoxy-1H-pyrrole-2-carbaldehyde
PubChem CID: 23253846
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 57.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | YDGVWNCXYONNRR-UHFFFAOYSA-N |
| Fcsp3 | 0.1 |
| Rotatable Bond Count | 3.0 |
| Heavy Atom Count | 15.0 |
| Compound Name | 5-(3-bromo-1H-pyrrol-2-yl)-3-methoxy-1H-pyrrole-2-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 267.985 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 267.985 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 239.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 269.09 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(3-bromo-1H-pyrrol-2-yl)-3-methoxy-1H-pyrrole-2-carbaldehyde |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -2.8495409333333335 |
| Inchi | InChI=1S/C10H9BrN2O2/c1-15-9-4-7(13-8(9)5-14)10-6(11)2-3-12-10/h2-5,12-13H,1H3 |
| Smiles | COC1=C(NC(=C1)C2=C(C=CN2)Br)C=O |
| Xlogp | 1.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C10H9BrN2O2 |
- 1. Outgoing r'ship
FOUND_INto/from Agrostemma Githago (Plant) Rel Props:Source_db:cmaup_ingredients