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Home > Nitro Compounds > 13245-76-6
13245-76-6 | 2-Pentanone, 1-nitro-
CAS No: 13245-76-6 Catalog No: AG0010PP MDL No:
Product Description
Catalog Number:
AG0010PP
Chemical Name:
2-Pentanone, 1-nitro-
CAS Number:
13245-76-6
Molecular Formula:
C5H9NO3
Molecular Weight:
131.1299
IUPAC Name:
1-nitropentan-2-one
InChI:
InChI=1S/C5H9NO3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3
InChI Key:
LTNRJUDZKFOCFJ-UHFFFAOYSA-N
SMILES:
CCCC(=O)C[N+](=O)[O-]
Properties
Complexity:
116
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
131.058g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
131.131g/mol
Monoisotopic Mass:
131.058g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
62.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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