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Home > Nitro Compounds > 85814-65-9
85814-65-9 | 3-Hexanone, 2-methyl-4-nitro-
CAS No: 85814-65-9 Catalog No: AG004ODA MDL No:
Product Description
Catalog Number:
AG004ODA
Chemical Name:
3-Hexanone, 2-methyl-4-nitro-
CAS Number:
85814-65-9
Molecular Formula:
C7H13NO3
Molecular Weight:
159.1830
IUPAC Name:
2-methyl-4-nitrohexan-3-one
InChI:
InChI=1S/C7H13NO3/c1-4-6(8(10)11)7(9)5(2)3/h5-6H,4H2,1-3H3
InChI Key:
QQXMZSZHNYADNV-UHFFFAOYSA-N
SMILES:
CCC(C(=O)C(C)C)[N+](=O)[O-]
Properties
Complexity:
160
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
159.09g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
159.185g/mol
Monoisotopic Mass:
159.09g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
62.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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