Acetic acid, 4-((acetoxymethyl)nitrosamino)propyl ester

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Basic information

CAS: 70103-78-5
Standard SMILES: CC(=O)OCCCN(COC(C)=O)N=O
InChIKey: TUBAXSGUCYQUGK-UHFFFAOYSA-N
Molecular formula: C8H14N2O5
Average molar mass: 218.21 g/mol
Monoisotopic mass: 218.09027155

Names & identifiers

Preferred name: Acetic acid, 4-((acetoxymethyl)nitrosamino)propyl ester
IUPAC: 3-[acetyloxymethyl(nitroso)amino]propyl acetate

Names & synonyms

ACETIC ACID, 4-((ACETOXYMETHYL)NITROSAMINO)PROPYL ESTER70103-78-5ApamnBRN 2272092N-(3-Acetoxypropyl)-N-(acetoxymethyl)nitrosamine3-{[(acetyloxy)methyl](nitroso)amino}propyl acetateDTXSID20220389

Database identifiers

CAS: 70103-78-5
PubChem CID: 50974
DTXSID: DTXSID20220389
Nikkaji: J85.173F

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 85.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 8
Heavy atoms: 15
Formal charge: 0
Complexity: 231

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Compound notes

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