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N-Denitroso-N’-nitroso Lomustine-d4

CAT: 0572-TRC-D231452-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D231452-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1346603-97-1
Hazard Statement
No Data Available
Smiles
[2H]C([2H])(Cl)C([2H])([2H])NC(=O)N(N=O)C1CCCCC1
Molecular Formula
C9 D4 H12 Cl N3 O2
Molecular Weight
237.72
InChI
InChI=1S/C9H16ClN3O2/c10-6-7-11-9(14)13(12-15)8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)/i6D2,7D2
Additionnal Information
IUPAC name: 3-(2-chloro-1,1,2,2-tetradeuterioethyl)-1-cyclohexyl-1-nitrosourea
Shipping Conditions
Room Temperature

Chemical Information

N-Denitroso-N'-nitroso Lomustine-d4
CAS Number1346603-97-1
PubChem CID71315414
IUPAC Name3-(2-chloro-1,1,2,2-tetradeuterioethyl)-1-cyclohexyl-1-nitrosourea
Molecular FormulaC9H16ClN3O2
Molecular Weight237.72
XLogP2.2
Topological Polar Surface Area61.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count15
Formal Charge0
Complexity219
SMILES
[2H]C([2H])(C([2H])([2H])Cl)NC(=O)N(C1CCCCC1)N=O
InChI
InChI=1S/C9H16ClN3O2/c10-6-7-11-9(14)13(12-15)8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)/i6D2,7D2
InChIKey
IGMMTYZWNUSEEU-KXGHAPEVSA-N
Chemical Structure
2D Structure
2D structure of N-Denitroso-N'-nitroso Lomustine-d4
CAS: 1346603-97-1
CID: 71315414
Formula: C9H16ClN3O2
MW: 237.72
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight237.72
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass237.1182114
Monoisotopic Mass237.1182114
Topological Polar Surface Area61.8 Ų
Heavy Atom Count15
Formal Charge0
Complexity219
Isotope Atom Count4
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes