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85502-23-4
Catalog No.:AA004S1L
85502-23-4 | N-Nitroso-n-methyl-n-oxopropylamine
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Technical Information
Catalog Number:
AA004S1L
Chemical Name:
N-Nitroso-n-methyl-n-oxopropylamine
CAS Number:
85502-23-4
Molecular Formula:
C4H8N2O2
Molecular Weight:
116.1185
IUPAC Name:
N-methyl-N-(3-oxopropyl)nitrous amide
InChI:
InChI=1S/C4H8N2O2/c1-6(5-8)3-2-4-7/h4H,2-3H2,1H3
InChI Key:
CQGSPCLZUXSVHE-UHFFFAOYSA-N
SMILES:
O=CCCNCN=O
UNII:
X4C3WCP5XF
Properties
Computed Properties
 
Complexity:
84.1  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
116.059g/mol
Formal Charge:
0
Heavy Atom Count:
8  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
116.12g/mol
Monoisotopic Mass:
116.059g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
49.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.4  

Synonyms
 
3-(methylnitrosoamino)propanal 
3-methylnitrosaminopropionaldehyde 
UNII-X4C3WCP5XF 
X4C3WCP5XF 
Propanal, 3-(methylnitrosoamino)- 
3-(Methylnitrosoamino)-propanal 
AC1Q6QLI 
AC1L408J 
CHEBI:82514 
ZINC5965498 
3-(Methylnitrosoamino)propionaldehyde 
AKOS006276212 
85502-23-4 
N-methyl-N-(3-oxopropyl)nitrous amide 
LS-118982 
FT-0658711 
C19484 
I14-6063 
N-Nitroso-N-methyl-N-oxopropylamine 
3-(nitrosomethylamino)propanal 
C4-H8-N2-O2 
CID98533 
AR-1F1215 
3-(Methylnitrosoamino)propanal 
C047762 
91907-47-0 
3-Methylnitrosaminopropionaldehyde 
3-(N-Nitrosomethylamino)propionaldehyde 
3-(Methylnitrosamino)propanal 
3-(Methylnitrosamino)propionaldehyde 
CCRIS 4384 
3-[methyl(nitroso)amino]propanal 
Literature

Title: A study of betel quid carcinogenesis--VIII. Carcinogenicity of 3-(methylnitrosamino)propionaldehyde in F344 rats.

Journal: Carcinogenesis 19920301

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