2H-1,4-Benzoxazin-3(4H)-one, 4-(1-ethyl-3-pyrrolidinyl)-, fumarate (1:1)
Basic information
- CAS
21787-44-0- Standard SMILES
CC[NH+]1CCC(N2C(=O)COc3ccccc32)C1.O=C([O-])/C=C/C(=O)O- InChIKey
QIWVUQLHSHWMGG-WLHGVMLRSA-N- Molecular formula
- C18H22N2O6
- Average molar mass
- 362.4 g/mol
- Monoisotopic mass
- 362.14778643
Names & identifiers
- Preferred name
- 2H-1,4-Benzoxazin-3(4H)-one, 4-(1-ethyl-3-pyrrolidinyl)-, fumarate (1:1)
- IUPAC
- 4-(1-ethylpyrrolidin-1-ium-3-yl)-1,4-benzoxazin-3-one;(E)-4-hydroxy-4-oxobut-2-enoate
Names & synonyms
2H-1,4-BENZOXAZIN-3(4H)-ONE, 4-(1-ETHYL-3-PYRROLIDINYL)-, FUMARATE (1:1)21787-44-0RefChem:10651044-(1-Ethyl-3-pyrrolidinyl)-2H-1,4-benzoxazin-3(4H)-one fumarate (1:1)
Database identifiers
- CAS
21787-44-0- PubChem CID
- 6433795
Properties
Computed structural properties
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 450
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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