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140429-50-1 | Cyclohexanol, 2-(2-naphthalenyloxy)-, 3,5-dinitrobenzoate, (1R,2R)-rel- (9CI)
CAS No: 140429-50-1 Catalog No: AG001CEM MDL No:
Product Description
Catalog Number:
AG001CEM
Chemical Name:
Cyclohexanol, 2-(2-naphthalenyloxy)-, 3,5-dinitrobenzoate, (1R,2R)-rel- (9CI)
CAS Number:
140429-50-1
Molecular Formula:
C23H20N2O7
Molecular Weight:
436.4141
IUPAC Name:
3,5-dinitrobenzoic acid;2-naphthalen-2-yloxycyclohexan-1-ol
InChI:
InChI=1S/C16H18O2.C7H4N2O6/c17-15-7-3-4-8-16(15)18-14-10-9-12-5-1-2-6-13(12)11-14;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-2,5-6,9-11,15-17H,3-4,7-8H2;1-3H,(H,10,11)
InChI Key:
QMXKXAXLKWUNQZ-UHFFFAOYSA-N
SMILES:
O=C(c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])O[C@@H]1CCCC[C@H]1Oc1ccc2c(c1)cccc2
Properties
Complexity:
537
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
454.138g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
454.435g/mol
Monoisotopic Mass:
454.138g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
158A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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