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Home > Nitro Compounds > 113680-27-6
113680-27-6 | Benzene, 1-cyclopropyl-4-(1,1-dimethylethyl)-2-nitro-
CAS No: 113680-27-6 Catalog No: AG0009A5 MDL No:
Product Description
Catalog Number:
AG0009A5
Chemical Name:
Benzene, 1-cyclopropyl-4-(1,1-dimethylethyl)-2-nitro-
CAS Number:
113680-27-6
Molecular Formula:
C13H17NO2
Molecular Weight:
219.2796
IUPAC Name:
4-tert-butyl-1-cyclopropyl-2-nitrobenzene
InChI:
InChI=1S/C13H17NO2/c1-13(2,3)10-6-7-11(9-4-5-9)12(8-10)14(15)16/h6-9H,4-5H2,1-3H3
InChI Key:
ZITILCYDABPYTI-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(ccc1C1CC1)C(C)(C)C
Properties
Complexity:
273
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
219.126g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
219.284g/mol
Monoisotopic Mass:
219.126g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
45.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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