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113739-45-0 | Urea, N-(2-chloroethyl)-N'-[2-(1H-imidazol-1-yl)ethyl]-N-nitroso-
CAS No: 113739-45-0 Catalog No: AG0009IH MDL No:
Product Description
Catalog Number:
AG0009IH
Chemical Name:
Urea, N-(2-chloroethyl)-N'-[2-(1H-imidazol-1-yl)ethyl]-N-nitroso-
CAS Number:
113739-45-0
Molecular Formula:
C8H12ClN5O2
Molecular Weight:
245.6662
IUPAC Name:
1-(2-chloroethyl)-3-(2-imidazol-1-ylethyl)-1-nitrosourea
InChI:
InChI=1S/C8H12ClN5O2/c9-1-4-14(12-16)8(15)11-3-6-13-5-2-10-7-13/h2,5,7H,1,3-4,6H2,(H,11,15)
InChI Key:
XRIXPFNXKKJDLC-UHFFFAOYSA-N
SMILES:
ClCCN(C(=O)NCCn1cncc1)N=O
Properties
Complexity:
241
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
245.068g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
245.667g/mol
Monoisotopic Mass:
245.068g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
79.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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