1-Thiocoumarin, 4-morpholino-3-nitro-
Basic information
- CAS
66285-06-1- Standard SMILES
O=c1sc2ccccc2c(N2CCOCC2)c1[N+](=O)[O-]- InChIKey
QDDWUXMLUIAZJR-UHFFFAOYSA-N- Molecular formula
- C13H12N2O4S
- Average molar mass
- 292.31 g/mol
- Monoisotopic mass
- 292.05177804
Names & identifiers
- Preferred name
- 1-Thiocoumarin, 4-morpholino-3-nitro-
- IUPAC
- 4-morpholin-4-yl-3-nitrothiochromen-2-one
Names & synonyms
4-Morpholino-3-nitro-1-thiocoumarin66285-06-11-Thiocoumarin, 4-morpholino-3-nitro-BRN 1149133DTXSID10216493RefChem:235501DTXCID101389844-(4-morpholinyl)-3-nitro-2H-thiochromen-2-one4-(Morpholin-4-yl)-3-nitro-2H-1-benzothiopyran-2-one4-morpholin-4-yl-3-nitrothiochromen-2-oneCBMicro_037560Oprea1_795850
Show more names
MLS000974582CHEMBL1418344HMS2848I03AKOS001747597NCGC00245612-01SMR000496809BIM-0037683.P001ST4114864
Database identifiers
- CAS
66285-06-1- PubChem CID
- 2876243
- DTXSID
DTXSID10216493- ChEMBL
CHEMBL1418344
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 454
Experimental & physicochemical properties
Solubility12.8 [ug/mL] (The mean of the results at pH 7.4)
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Related reactions
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Compound notes
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