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42021-71-6 | CYCLOHEXYL-[[1-(2-HYDROXYETHYL)-5-NITRO-IMIDAZOL-2-YL]METHYLIDENE]-OXIDO-AZANIUM
CAS No: 42021-71-6 Catalog No: AG00741R MDL No:
Product Description
Catalog Number:
AG00741R
Chemical Name:
CYCLOHEXYL-[[1-(2-HYDROXYETHYL)-5-NITRO-IMIDAZOL-2-YL]METHYLIDENE]-OXIDO-AZANIUM
CAS Number:
42021-71-6
Molecular Formula:
C12H18N4O4
Molecular Weight:
282.2957
IUPAC Name:
N-cyclohexyl-1-[1-(2-hydroxyethyl)-5-nitroimidazol-2-yl]methanimine oxide
InChI:
InChI=1S/C12H18N4O4/c17-7-6-14-11(13-8-12(14)16(19)20)9-15(18)10-4-2-1-3-5-10/h8-10,17H,1-7H2
InChI Key:
HIRUKRDXWSXOCH-UHFFFAOYSA-N
SMILES:
OCCn1c(ncc1[N+](=O)[O-])C=[N+](C1CCCCC1)[O-]
Properties
Complexity:
365
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
282.133g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
282.3g/mol
Monoisotopic Mass:
282.133g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
0.6
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