2,4,6-Trinitrophenol-1-methylpyrrolidine(1:1)

HCID 284902

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Basic information

CAS: 6012-25-5
Standard SMILES: CN1CCCC1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIKey: QKYCSLGYNGJCFI-UHFFFAOYSA-N
Molecular formula: C11H14N4O7
Average molar mass: 314.25 g/mol
Monoisotopic mass: 314.0862488

Names & identifiers

Preferred name: 2,4,6-Trinitrophenol-1-methylpyrrolidine(1:1)
IUPAC: 1-methylpyrrolidine;2,4,6-trinitrophenol

Names & synonyms

6012-25-52,4,6-trinitrophenol- 1-methylpyrrolidine(1:1)NSC1412202,4,6-Trinitrophenol-1-methylpyrrolidine (1:1)DTXSID40301124NSC-1412202,4,6-Trinitrophenol--1-methylpyrrolidine (1/1)

Database identifiers

CAS: 6012-25-5
PubChem CID: 284902
DTXSID: DTXSID40301124

Properties

Computed structural properties

Topological polar surface area: 161 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 8
Rotatable bonds: 0
Heavy atoms: 22
Formal charge: 0
Complexity: 329

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