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N-Nitroso-N-methylaniline-d5

CAT: 0572-TRC-N529926-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-N529926-10MGSize:10 mg
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CAS Number
1821341-18-7
Synonyms
N-Methyl-N-nitrosoaniline-d5, N-Nitrosomethylphenylamine-d5; Phenylmethylnitrosamine-d5; NSC 137-d5; Methylphenylnitrosoamine-d5
Hazard Statement
Toxic if swallowed; UN number: UN2810; Packing Group: III
Purity
>95% (HPLC)
Smiles
[2H]c1c([2H])c([2H])c(N(C)N=O)c([2H])c1[2H]
Molecular Formula
C7 D5 H3 N2 O
Molecular Weight
141.182
InChI
InChI=1S/C7H8N2O/c1-9(8-10)7-5-3-2-4-6-7/h2-6H,1H3/i2D,3D,4D,5D,6D
Additionnal Information
IUPAC name: N-methyl-N-(2,3,4,5,6-pentadeuteriophenyl)nitrous amide
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

N-Nitroso-N-methylaniline-d5
CAS Number1821341-18-7
PubChem CID169442807
IUPAC NameN-methyl-N-(2,3,4,5,6-pentadeuteriophenyl)nitrous amide
Molecular FormulaC7H8N2O
Molecular Weight141.18
XLogP1.7
Topological Polar Surface Area32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count10
Formal Charge0
Complexity110
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])N(C)N=O)[2H])[2H]
InChI
InChI=1S/C7H8N2O/c1-9(8-10)7-5-3-2-4-6-7/h2-6H,1H3/i2D,3D,4D,5D,6D
InChIKey
MAXCWSIJKVASQC-VIQYUKPQSA-N
Chemical Structure
2D Structure
2D structure of N-Nitroso-N-methylaniline-d5
CAS: 1821341-18-7
CID: 169442807
Formula: C7H8N2O
MW: 141.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight141.18
XLogP31.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass141.095046613
Monoisotopic Mass141.095046613
Topological Polar Surface Area32.7 Ų
Heavy Atom Count10
Formal Charge0
Complexity110
Isotope Atom Count5
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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