4-methyl-1-(3-nitrophenyl)pent-2-yne-1,4-diol

Systemtic Name: 4-methyl-1-(3-nitrophenyl)pent-2-yne-1,4-diol Openeye Name: 4-methyl-1-(3-nitrophenyl)pent-2-yne-1,4-diol CAS Name: 4-methyl-1-(3-nitrophenyl)-2-pentyne-1,4-diol IUPAC Name: 4-methyl-1-(3-nitrophenyl)pent-2-yne-1,4-diol Traditional Name: 4-methyl-1-(3-nitrophenyl)pent-2-yne-1,4-diol Formula: C12H13NO4 MolecularWeight: 235.23592

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C12H13NO4/c1-12(2,15)7-6-11(14)9-4-3-5-10(8-9)13(16)17/h3-5,8,11,14-15H,1-2H3