4H-1,4-Benzoxazin-3-one, 2,3-dihydro-6-chloro-2-ethyl-4-(2-(1-pyrrolidinyl)propyl)-, oxalate
Basic information
- CAS
57462-92-7- Standard SMILES
CCC1Oc2ccc(Cl)cc2N(CC(C)[NH+]2CCCC2)C1=O.O=C([O-])C(=O)O- InChIKey
UAPITOJWKANGFK-UHFFFAOYSA-N- Molecular formula
- C19H25ClN2O6
- Average molar mass
- 412.9 g/mol
- Monoisotopic mass
- 412.1401142
Names & identifiers
- Preferred name
- 4H-1,4-Benzoxazin-3-one, 2,3-dihydro-6-chloro-2-ethyl-4-(2-(1-pyrrolidinyl)propyl)-, oxalate
- IUPAC
- 6-chloro-2-ethyl-4-(2-pyrrolidin-1-ium-1-ylpropyl)-1,4-benzoxazin-3-one;2-hydroxy-2-oxoacetate
Names & synonyms
57462-92-74H-1,4-Benzoxazin-3-one, 2,3-dihydro-6-chloro-2-ethyl-4-(2-(1-pyrrolidinyl)propyl)-, oxalateRefChem:297120
Database identifiers
- CAS
57462-92-7- PubChem CID
- 42346
Properties
Computed structural properties
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 478
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Compound notes
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