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85502-23-4 | N-Nitroso-n-methyl-n-oxopropylamine
CAS No: 85502-23-4 Catalog No: AG004S4D MDL No:
Product Description
Catalog Number:
AG004S4D
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
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
Literature
| Title | Journal |
|---|---|
| A study of betel quid carcinogenesis--VIII. Carcinogenicity of 3-(methylnitrosamino)propionaldehyde in F344 rats. | Carcinogenesis 19920301 |
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