2-Ethyl-2-methyl-6-nitro-chroman-4-one

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Basic information

CAS: 886363-62-8
Standard SMILES: CCC1(C)CC(=O)c2cc([N+](=O)[O-])ccc2O1
InChIKey: RTWGROIZFAOGSB-UHFFFAOYSA-N
Molecular formula: C12H13NO4
Average molar mass: 235.24 g/mol
Monoisotopic mass: 235.0844579

Names & identifiers

Preferred name: 2-Ethyl-2-methyl-6-nitro-chroman-4-one
IUPAC: 2-ethyl-2-methyl-6-nitro-3H-chromen-4-one
English name: 2-Ethyl-2-methyl-6-nitro-chroman-4-one
Molecular formula: C12H13NO4
Molecular weight: 235.24

Names & synonyms

886363-62-82-Ethyl-2-methyl-6-nitro-chroman-4-one2-ethyl-2-methyl-6-nitrochroman-4-one2-ethyl-2-methyl-6-nitro-3,4-dihydro-2H-1-benzopyran-4-oneDTXSID906613812-Ethyl-2-methyl-6-nitro-2,3-dihydro-4H-1-benzopyran-4-one4H-1-Benzopyran-4-one, 2-ethyl-2,3-dihydro-2-methyl-6-nitro-

Database identifiers

CAS: 886363-62-8
PubChem CID: 44890889
DTXSID: DTXSID90661381

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 72.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 17
Formal charge: 0
Complexity: 338

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Compound notes

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