4-[(2S)-4-butyl-3-oxidanylidene-2-propan-2-yl-2H-pyrazin-1-yl]-3-nitro-benzoic acid

Systemtic Name: 4-[(2S)-4-butyl-3-oxidanylidene-2-propan-2-yl-2H-pyrazin-1-yl]-3-nitro-benzoic acid Openeye Name: 4-[(2S)-4-butyl-2-isopropyl-3-oxo-2H-pyrazin-1-yl]-3-nitro-benzoic acid CAS Name: 4-[(2S)-4-butyl-3-oxo-2-propan-2-yl-2H-pyrazin-1-yl]-3-nitrobenzoic acid IUPAC Name: 4-[(2S)-4-butyl-3-oxo-2-propan-2-yl-2H-pyrazin-1-yl]-3-nitrobenzoic acid Traditional Name: 4-[(2S)-4-butyl-2-isopropyl-3-keto-2H-pyrazin-1-yl]-3-nitro-benzoic acid Formula: C18H23N3O5 MolecularWeight: 361.39232

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C=CN(C(C1=O)C(C)C)C2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

CCCCN1C=CN([C@H](C1=O)C(C)C)C2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C18H23N3O5/c1-4-5-8-19-9-10-20(16(12(2)3)17(19)22)14-7-6-13(18(23)24)11-15(14)21(25)26/h6-7,9-12,16H,4-5,8H2,1-3H3,(H,23,24)/t16-/m0/s1