methyl 3-nitro-4-pent-1-ynyl-benzoate

Systemtic Name: methyl 3-nitro-4-pent-1-ynyl-benzoate Openeye Name: methyl 3-nitro-4-pent-1-ynyl-benzoate CAS Name: 3-nitro-4-pent-1-ynylbenzoic acid methyl ester IUPAC Name: methyl 3-nitro-4-pent-1-ynylbenzoate Traditional Name: 3-nitro-4-pent-1-ynyl-benzoic acid methyl ester Formula: C13H13NO4 MolecularWeight: 247.24662

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Descriptors Computed from Structure

Canonical SMILES:

CCCC#CC1=C(C=C(C=C1)C(=O)OC)[N+](=O)[O-]

Isomeric SMILES

CCCC#CC1=C(C=C(C=C1)C(=O)OC)[N+](=O)[O-]

InChI

InChI=1S/C13H13NO4/c1-3-4-5-6-10-7-8-11(13(15)18-2)9-12(10)14(16)17/h7-9H,3-4H2,1-2H3