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19968-86-6 | Cyclohexanol, 1-(aminomethyl)-, compd. with 2,4,6-trinitrophenol (1:1)
CAS No: 19968-86-6 Catalog No: AG002CAF MDL No:
Product Description
Catalog Number:
AG002CAF
Chemical Name:
Cyclohexanol, 1-(aminomethyl)-, compd. with 2,4,6-trinitrophenol (1:1)
CAS Number:
19968-86-6
Molecular Formula:
C13H18N4O8
Molecular Weight:
358.3040
IUPAC Name:
1-(aminomethyl)cyclohexan-1-ol;2,4,6-trinitrophenol
InChI:
InChI=1S/C7H15NO.C6H3N3O7/c8-6-7(9)4-2-1-3-5-7;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h9H,1-6,8H2;1-2,10H
InChI Key:
UWDXWVYORNWXNC-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O.NCC1(O)CCCCC1
Properties
Complexity:
379
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
358.112g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
358.307g/mol
Monoisotopic Mass:
358.112g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
204A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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