Dimethyl P-(nitromethyl)phosphonate

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Basic information

CAS: 53753-40-5
Standard SMILES: COP(=O)(C[N+](=O)[O-])OC
InChIKey: GFSVLGOWUCDWCE-UHFFFAOYSA-N
Molecular formula: C3H8NO5P
Average molar mass: 169.07 g/mol
Monoisotopic mass: 169.01400935

Names & identifiers

Preferred name: Dimethyl P-(nitromethyl)phosphonate
IUPAC: dimethoxyphosphoryl(nitro)methane

Names & synonyms

Dimethyl P-(nitromethyl)phosphonate53753-40-5RefChem:338716nitryltrimethylphosphonic acidSCHEMBL3244066Dimethyl (nitromethyl)phosphonateDTXSID701294669

Database identifiers

CAS: 53753-40-5
PubChem CID: 23415550
DTXSID: DTXSID701294669

Properties

Computed structural properties

XLogP: -0.6
Topological polar surface area: 81.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 10
Formal charge: 0
Complexity: 155

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Compound notes

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