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13991-77-0 | Urea, N-(2-chloroethyl)-N'-(3-nitrophenyl)-N-nitroso-
CAS No: 13991-77-0 Catalog No: AG001BSN MDL No:
Product Description
Catalog Number:
AG001BSN
Chemical Name:
Urea, N-(2-chloroethyl)-N'-(3-nitrophenyl)-N-nitroso-
CAS Number:
13991-77-0
Molecular Formula:
C9H9ClN4O4
Molecular Weight:
272.6452
IUPAC Name:
1-(2-chloroethyl)-3-(3-nitrophenyl)-1-nitrosourea
InChI:
InChI=1S/C9H9ClN4O4/c10-4-5-13(12-16)9(15)11-7-2-1-3-8(6-7)14(17)18/h1-3,6H,4-5H2,(H,11,15)
InChI Key:
HPWSFEKAKFOHFF-UHFFFAOYSA-N
SMILES:
ClCCN(C(=O)Nc1cccc(c1)[N+](=O)[O-])N=O
NSC Number:
88105
Properties
Complexity:
322
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
272.031g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
272.645g/mol
Monoisotopic Mass:
272.031g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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