CAS
94086-63-2 Purity
96%
94086-63-2 Purity
96%
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Specification
The molecular formula is C13H17NO4.
It was created on 2005-08-08 and last modified on 2023-12-30.
The IUPAC name is propan-2-yl 4-(4-nitrophenyl)butanoate.
The Canonical SMILES is CC(C)OC(=O)CCCC1=CC=C(C=C1)[N+](=O)[O-].
The molecular weight is 251.28 g/mol.
The InChIKey is WQUVMYDZSHRUNH-UHFFFAOYSA-N.
It has 4 hydrogen bond acceptor count.
The topological polar surface area is 72.1 ².
It has 6 rotatable bond count.
Yes, the compound is canonicalized in PubChem.