Basic information
- CAS
91802-17-4- Standard SMILES
COc1cc(C(=O)NCCBr)cc(OC)c1OC- InChIKey
ZIKOLQUACPNRLJ-UHFFFAOYSA-N- Molecular formula
- C12H16BrNO4
- Average molar mass
- 318.16 g/mol
- Monoisotopic mass
- 317.02627
Names & identifiers
- Preferred name
- N-(2-Bromoethyl)-3,4,5-trimethoxybenzene-1-carboximidic acid
- IUPAC
- N-(2-bromoethyl)-3,4,5-trimethoxybenzamide
Names & synonyms
91802-17-4DTXSID90919511N-(2-Bromoethyl)-3,4,5-trimethoxybenzene-1-carboximidic acidRefChem:1090977DTXCID501348440N-(beta-Bromoethyl)-3,4,5-trimethoxybenzamideN-(2-Bromoethyl)-3,4,5-trimethoxybenzamideBRN 2701848Benzamide, N-(2-bromoethyl)-3,4,5-trimethoxy-NSC522553AKOS008998862NSC 522553
Show more names
NSC-522553DS-011657
Database identifiers
- CAS
91802-17-4- PubChem CID
- 101461
- DTXSID
DTXSID90919511
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 56.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 250
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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