3-(2,5-dimethyl-1,3-benzoxazol-3-ium-3-yl)propanoate

Systemtic Name: 3-(2,5-dimethyl-1,3-benzoxazol-3-ium-3-yl)propanoate Openeye Name: 3-(2,5-dimethyl-1,3-benzoxazol-3-ium-3-yl)propanoate CAS Name: 3-(2,5-dimethyl-1,3-benzoxazol-3-ium-3-yl)propanoate IUPAC Name: 3-(2,5-dimethyl-1,3-benzoxazol-3-ium-3-yl)propanoate Traditional Name: 3-(2,5-dimethyl-1,3-benzoxazol-3-ium-3-yl)propionate Formula: C12H13NO3 MolecularWeight: 219.23652

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)OC(=[N+]2CCC(=O)[O-])C

Isomeric SMILES

CC1=CC2=C(C=C1)OC(=[N+]2CCC(=O)[O-])C

InChI

InChI=1S/C12H13NO3/c1-8-3-4-11-10(7-8)13(9(2)16-11)6-5-12(14)15/h3-4,7H,5-6H2,1-2H3