Metabolite Bromonitromethane
- Name
- Bromonitromethane
- Description
- Not Available
- Structure
Structure for Bromonitromethane
- Synonyms
- Not Available
- UNII
- EG63P9EUR0
- CAS number
- Not Available
- Weight
- Average: 139.936
Monoisotopic: 138.926891 - Chemical Formula
- CH2BrNO2
- InChI Key
- DNPRVXJGNANVCZ-UHFFFAOYSA-N
- InChI
- InChI=1S/CH2BrNO2/c2-1-3(4)5/h1H2
- IUPAC Name
- bromo(nitro)methane
- SMILES
- [H]C([H])(Br)[N+]([O-])=O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 115.14687 predictedDeepCCS 1.0 (2019) [M+H]+ 117.11639 predictedDeepCCS 1.0 (2019) [M+Na]+ 125.11577 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 61706
- BindingDB
- 50428793
- ChEMBL
- CHEMBL2335229
- ZINC
- ZINC000100022789
- Predicted Properties
Property Value Source Water Solubility 12.5 mg/mL ALOGPS logP 0.57 ALOGPS logP 0.69 Chemaxon logS -1 ALOGPS pKa (Strongest Acidic) 8.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 43.14 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 19.04 m3·mol-1 Chemaxon Polarizability 7.71 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon