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Home > Nitro Compounds > 126661-11-8
126661-11-8 | Benzene, 1-(2-methyl-1-nitropropyl)-4-nitro-
CAS No: 126661-11-8 Catalog No: AG000T1N MDL No:
Product Description
Catalog Number:
AG000T1N
Chemical Name:
Benzene, 1-(2-methyl-1-nitropropyl)-4-nitro-
CAS Number:
126661-11-8
Molecular Formula:
C10H12N2O4
Molecular Weight:
224.2133
IUPAC Name:
1-(2-methyl-1-nitropropyl)-4-nitrobenzene
InChI:
InChI=1S/C10H12N2O4/c1-7(2)10(12(15)16)8-3-5-9(6-4-8)11(13)14/h3-7,10H,1-2H3
InChI Key:
OHWMTRWFCYVALB-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc(cc1)C([N+](=O)[O-])C(C)C
Properties
Complexity:
261
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
224.08g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
224.216g/mol
Monoisotopic Mass:
224.08g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
91.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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