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Home > Nitro Compounds > 921772-05-6
921772-05-6 | Benzene, [(1S,2R)-3-methoxy-2-nitro-1-(nitromethyl)propyl]-
CAS No: 921772-05-6 Catalog No: AG006GKD MDL No:
Product Description
Catalog Number:
AG006GKD
Chemical Name:
Benzene, [(1S,2R)-3-methoxy-2-nitro-1-(nitromethyl)propyl]-
CAS Number:
921772-05-6
Molecular Formula:
C11H14N2O5
Molecular Weight:
254.2393
IUPAC Name:
[(2S,3R)-4-methoxy-1,3-dinitrobutan-2-yl]benzene
InChI:
InChI=1S/C11H14N2O5/c1-18-8-11(13(16)17)10(7-12(14)15)9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3/t10-,11+/m1/s1
InChI Key:
QMBBBZVGFGJKNO-MNOVXSKESA-N
SMILES:
COC[C@@H]([C@@H](c1ccccc1)C[N+](=O)[O-])[N+](=O)[O-]
Properties
Complexity:
280
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
254.09g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
254.242g/mol
Monoisotopic Mass:
254.09g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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