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113739-46-1 | Urea, N-(2-chloroethyl)-N'-[2-(4-nitro-1H-imidazol-1-yl)ethyl]-N-nitroso-
CAS No: 113739-46-1 Catalog No: AG0009IG MDL No:
Product Description
Catalog Number:
AG0009IG
Chemical Name:
Urea, N-(2-chloroethyl)-N'-[2-(4-nitro-1H-imidazol-1-yl)ethyl]-N-nitroso-
CAS Number:
113739-46-1
Molecular Formula:
C8H11ClN6O4
Molecular Weight:
290.6637
IUPAC Name:
1-(2-chloroethyl)-3-[2-(4-nitroimidazol-1-yl)ethyl]-1-nitrosourea
InChI:
InChI=1S/C8H11ClN6O4/c9-1-3-14(12-17)8(16)10-2-4-13-5-7(11-6-13)15(18)19/h5-6H,1-4H2,(H,10,16)
InChI Key:
NTBVUHMEISEQJB-UHFFFAOYSA-N
SMILES:
ClCCN(C(=O)NCCn1cnc(c1)[N+](=O)[O-])N=O
Properties
Complexity:
338
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
290.053g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
290.664g/mol
Monoisotopic Mass:
290.053g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
125A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3
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