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Home > Nitro Compounds > 157977-39-4
157977-39-4 | 2-Pentanone, 4-nitro-
CAS No: 157977-39-4 Catalog No: AG001PV6 MDL No:
Product Description
Catalog Number:
AG001PV6
Chemical Name:
2-Pentanone, 4-nitro-
CAS Number:
157977-39-4
Molecular Formula:
C5H9NO3
Molecular Weight:
131.1299
IUPAC Name:
4-nitropentan-2-one
InChI:
InChI=1S/C5H9NO3/c1-4(6(8)9)3-5(2)7/h4H,3H2,1-2H3
InChI Key:
XIOQBRVBSHOVNQ-UHFFFAOYSA-N
SMILES:
CC(=O)CC([N+](=O)[O-])C
Properties
Complexity:
127
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:
2
Topological Polar Surface Area:
62.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.1
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