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Home > Nitro Compounds > 113408-57-4
113408-57-4 | Pentanal, 5-(nitrodioxy)-5-oxo-
CAS No: 113408-57-4 Catalog No: AG0008H8 MDL No:
Product Description
Catalog Number:
AG0008H8
Chemical Name:
Pentanal, 5-(nitrodioxy)-5-oxo-
CAS Number:
113408-57-4
Molecular Formula:
C5H7NO6
Molecular Weight:
177.1122
IUPAC Name:
nitro 5-oxopentaneperoxoate
InChI:
InChI=1S/C5H7NO6/c7-4-2-1-3-5(8)11-12-6(9)10/h4H,1-3H2
InChI Key:
BOBUGBJYQHTDNC-UHFFFAOYSA-N
SMILES:
O=CCCCC(=O)OO[N+](=O)[O-]
Properties
Complexity:
173
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
177.027g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
177.112g/mol
Monoisotopic Mass:
177.027g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
98.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3
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