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Home > Nitro Compounds > 99864-71-8
99864-71-8 | L-Proline, compd. with 2,4,6-trinitrophenol (1:1)
CAS No: 99864-71-8 Catalog No: AG003W3Q MDL No:
Product Description
Catalog Number:
AG003W3Q
Chemical Name:
L-Proline, compd. with 2,4,6-trinitrophenol (1:1)
CAS Number:
99864-71-8
Molecular Formula:
C11H12N4O9
Molecular Weight:
344.2344
IUPAC Name:
pyrrolidine-2-carboxylic acid;2,4,6-trinitrophenol
InChI:
InChI=1S/C6H3N3O7.C5H9NO2/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;7-5(8)4-2-1-3-6-4/h1-2,10H;4,6H,1-3H2,(H,7,8)
InChI Key:
URLYMVAPXRVBNL-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O.OC(=O)[C@@H]1CCCN1
Properties
Complexity:
394
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
344.06g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
344.236g/mol
Monoisotopic Mass:
344.06g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
207A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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