1H-2,3-Benzoxazine, 3,4-dihydro-7-nitro-3-(2-(4-pyridyl)ethyl)-, hydrochloride
Basic information
- CAS
21038-13-1- Standard SMILES
O=[N+]([O-])c1ccc2c(c1)CON(CCc1cc[nH+]cc1)C2.[Cl-]- InChIKey
SSBPLEKEDHPOCG-UHFFFAOYSA-N- Molecular formula
- C15H16ClN3O3
- Average molar mass
- 321.76 g/mol
- Monoisotopic mass
- 321.0880191
Names & identifiers
- Preferred name
- 1H-2,3-Benzoxazine, 3,4-dihydro-7-nitro-3-(2-(4-pyridyl)ethyl)-, hydrochloride
- IUPAC
- 7-nitro-3-(2-pyridin-1-ium-4-ylethyl)-1,4-dihydro-2,3-benzoxazine chloride
Names & synonyms
7-Nitro-3-(2-(4-pyridyl)ethyl)-3,4-dihydro-1H-2,3-benzoxazine hydrochloride1H-2,3-BENZOXAZINE, 3,4-DIHYDRO-7-NITRO-3-(2-(4-PYRIDYL)ETHYL)-, HYDROCHLORIDE21038-13-1RefChem:237284
Database identifiers
- CAS
21038-13-1- PubChem CID
- 30452
Properties
Computed structural properties
- Topological polar surface area
- 72.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 355
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Compound notes
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