Basic information
- CAS
50527-31-6- Standard SMILES
CCN(CC)c1c([N+](=O)[O-])c(=O)oc2ccccc12- InChIKey
ZFKKSGSQPHNBNR-UHFFFAOYSA-N- Molecular formula
- C13H14N2O4
- Average molar mass
- 262.26 g/mol
- Monoisotopic mass
- 262.09535693
Names & identifiers
- Preferred name
- Coumarin, 4-diethylamino-3-nitro-
- IUPAC
- 4-(diethylamino)-3-nitrochromen-2-one
- English name
- 4-(diethylamino)-3-nitro-2H-chromen-2-one
- Molecular formula
- C13H14N2O4
- Molecular weight
- 262.26126
Names & synonyms
50527-31-64-Diethylamino-3-nitrocoumarinCOUMARIN, 4-DIETHYLAMINO-3-NITRO-DTXSID80198535RefChem:334430DTXCID401210264-(diethylamino)-3-nitrochromen-2-one4-(diethylamino)-3-nitro-2H-chromen-2-oneOprea1_553158MLS0007102753-nitro-4-diethylaminocoumarinCHEMBL1873362
Show more names
HMS2668I24AKOS000636228NCGC00245222-01SMR000279076ST502449184-(Diethylamino)-3-nitro-2H-1-benzopyran-2-oneAH-034/32475048
Database identifiers
- CAS
50527-31-6- PubChem CID
- 39686
- DTXSID
DTXSID80198535- ChEMBL
CHEMBL1873362- Nikkaji
- J67.672A
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 75.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 409
Experimental & physicochemical properties
Solubility>39.3 [ug/mL] (The mean of the results at pH 7.4)
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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