Basic information
- CAS
86818-27-1- Standard SMILES
O=C(O)Cc1ccc2c(c1)N=C(c1ccc(Br)cc1)CO2- InChIKey
HEYXZIDKZTWGGT-UHFFFAOYSA-N- Molecular formula
- C16H12BrNO3
- Average molar mass
- 346.17 g/mol
- Monoisotopic mass
- 345.00006
Names & identifiers
- Preferred name
- 2H-1,4-Benzoxazine-6-acetic acid, 3-(4-bromophenyl)-
- IUPAC
- 2-[3-(4-bromophenyl)-2H-1,4-benzoxazin-6-yl]acetic acid
Names & synonyms
BRN 451854886818-27-12H-1,4-BENZOXAZINE-6-ACETIC ACID, 3-(4-BROMOPHENYL)-3-(4-Bromophenyl)-2H-1,4-benzoxazine-6-acetic acid3-(p-Bromophenyl)-2H-1,4-benzoxazine-6-acetic acidDTXSID80235838RefChem:268015DTXCID101583292-[3-(4-bromophenyl)-2H-1,4-benzoxazin-6-yl]acetic acid[3-(4-bromophenyl)-2H-1,4-benzoxazin-6-yl]acetic acid
Database identifiers
- CAS
86818-27-1- PubChem CID
- 55565
- DTXSID
DTXSID80235838
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 58.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 418
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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