3-methylpent-1-yn-3-yl 4-nitrobenzoate

Systemtic Name: 3-methylpent-1-yn-3-yl 4-nitrobenzoate Openeye Name: (1-ethyl-1-methyl-prop-2-ynyl) 4-nitrobenzoate CAS Name: 4-nitrobenzoic acid 3-methylpent-1-yn-3-yl ester IUPAC Name: 3-methylpent-1-yn-3-yl 4-nitrobenzoate Traditional Name: 4-nitrobenzoic acid (1-ethyl-1-methyl-prop-2-ynyl) ester Formula: C13H13NO4 MolecularWeight: 247.24662

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)(C#C)OC(=O)C1=CC=C(C=C1)[N+](=O)[O-]

Isomeric SMILES

CCC(C)(C#C)OC(=O)C1=CC=C(C=C1)[N+](=O)[O-]

InChI

InChI=1S/C13H13NO4/c1-4-13(3,5-2)18-12(15)10-6-8-11(9-7-10)14(16)17/h1,6-9H,5H2,2-3H3