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Details

Stereochemistry RACEMIC
Molecular Formula C19H20N2O8
Molecular Weight 404.3707
Optical Activity NONE
Additional Stereochemistry Yes
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0
Stereo Comments AXIAL, RACEMIC

SHOW SMILES / InChI
Structure of 5-((2-HYDROXY-2-METHYLPROPOXY)CARBONYL)-2-(HYDROXYMETHYL)-6-METHYL-4-(2-NITROPHENYL)NICOTINIC ACID

SMILES

CC1=NC(CO)=C(C(O)=O)C(C2=C(C=CC=C2)[N+]([O-])=O)=C1C(=O)OCC(C)(C)O

InChI

InChIKey=RFCISRUPLFRQOY-UHFFFAOYSA-N
InChI=1S/C19H20N2O8/c1-10-14(18(25)29-9-19(2,3)26)15(16(17(23)24)12(8-22)20-10)11-6-4-5-7-13(11)21(27)28/h4-7,22,26H,8-9H2,1-3H3,(H,23,24)

HIDE SMILES / InChI

Molecular Formula C19H20N2O8
Molecular Weight 404.3707
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Record UNII
413B0ZXE2V
Record Status Validated (UNII)
Record Version