5-Norbornene-2,3-dicarboxylic acid

Details:

 1. Introduction of 5-Norbornene-2,3-dicarboxylic acid

 

The 5-Norbornene-2,3-dicarboxylic acid, with its CAS NO 3813-52-3, is a kind of Off-white powder. It has synonyms of 5-Norbornene-2,3-dicarboxylicacid (6CI,7CI,8CI);1,2-Benzenedicarboxylic acid,1,2,3,6-tetrahydro-3,6-endo-methylene-;3,6-Endomethylene-4-cyclohexene-1,2-dicarboxylic acid;3,6-Endomethylenephthalic acid, tetrahydro-;3,6-Methano-4-cyclohexene-1,2-dicarboxylic acid;Bicyclo[2.2.1]hept-2-ene-5,6-dicarboxylic acid and NSC 62668. 5-Norbornene-2,3-dicarboxylic acid should be stored in shady and cool warehouse.

 

2. Properties of 5-Norbornene-2,3-dicarboxylic acid

 

(1) XLogP3-AA 0.3  (2) H-Bond Donor 2  (3) H-Bond Acceptor 4
(4) Rotatable Bond Count 2  (5) Exact Mass 182.057909  (6) MonoIsotopic Mass 182.057909
(7) Topological Polar Surface Area 74.6  (8) Heavy Atom Count 13  (9) Complexity 266 
(10) Undefined Atom Stereocenter Count 4  (11) Covalently-Bonded Unit Count 1

(12) Feature 3D Acceptor Count 4  (13) Feature 3D Anion Count 2 (14) Feature 3D Ring Count 1
(15) Effective Rotor Count 2.6  (16) Conformer Sampling RMSD 0.6  (17) CID Conformer Count 14
 

3. Structure descriptors of 5-Norbornene-2,3-dicarboxylic acid

 

IUPAC Name: bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid

InChI: InChI=1S/C9H10O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-7H,3H2,(H,10,
11)(H,12,13)

InChIKey: NIDNOXCRFUCAKQ-UHFFFAOYSA-N

Canonical SMILES : C1C2C=CC1C(C2C(=O)O)C(=O)O