Acetic acid, 2-((acetoxymethyl)nitrosamino)ethyl ester

HCID 50973

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Basic information

CAS: 70103-77-4
Standard SMILES: CC(=O)OCCN(COC(C)=O)N=O
InChIKey: AVDDGBLWDYXMFE-UHFFFAOYSA-N
Molecular formula: C7H12N2O5
Average molar mass: 204.18 g/mol
Monoisotopic mass: 204.07462149

Names & identifiers

Preferred name: Acetic acid, 2-((acetoxymethyl)nitrosamino)ethyl ester
IUPAC: 2-[acetyloxymethyl(nitroso)amino]ethyl acetate

Names & synonyms

ACETIC ACID, 2-((ACETOXYMETHYL)NITROSAMINO)ETHYL ESTER70103-77-4AeamnBRN 2268941N-(2-Acetoxyethyl)-N-(acetoxymethyl)nitrosamine{[2-(acetyloxy)ethyl](nitroso)amino}methyl acetateSCHEMBL31013337DTXSID60220388

Database identifiers

CAS: 70103-77-4
PubChem CID: 50973
DTXSID: DTXSID60220388
Nikkaji: J85.172H

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 85.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 7
Heavy atoms: 14
Formal charge: 0
Complexity: 218

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