Acetic acid, (isobutylnitrosoamino)methyl ester

HCID 51153

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Basic information

CAS: 70715-92-3
Standard SMILES: CC(=O)OCN(CC(C)C)N=O
InChIKey: HXLGNIDDAWRMEC-UHFFFAOYSA-N
Molecular formula: C7H14N2O3
Average molar mass: 174.2 g/mol
Monoisotopic mass: 174.10044231

Names & identifiers

Preferred name: Acetic acid, (isobutylnitrosoamino)methyl ester
IUPAC: [2-methylpropyl(nitroso)amino]methyl acetate

Names & synonyms

ACETIC ACID, (ISOBUTYLNITROSOAMINO)METHYL ESTERN-Isobutyl-N-(acetoxymethyl)nitrosamine70715-92-3CCRIS 348N-Nitroso-N-(acetoxymethyl)-N-isobutylamineBRN 2250147N-(Acetoxymethyl)-N-isobutylnitrosamine[(2-METHYLPROPYL)(NITROSO)AMINO]METHYL ACETATEDTXSID20220980

Database identifiers

CAS: 70715-92-3
PubChem CID: 51153
DTXSID: DTXSID20220980
Nikkaji: J71.000H

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 59 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 12
Formal charge: 0
Complexity: 159

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