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Home > Nitro Compounds > 898786-27-1
898786-27-1 | 4-(5,5-DIMETHYL-1,3-DIOXAN-2-YL)-3'-NITROBUTYROPHENONE
CAS No: 898786-27-1 Catalog No: AG00GZG4 MDL No:
Product Description
Catalog Number:
AG00GZG4
Chemical Name:
4-(5,5-DIMETHYL-1,3-DIOXAN-2-YL)-3'-NITROBUTYROPHENONE
CAS Number:
898786-27-1
Molecular Formula:
C16H21NO5
Molecular Weight:
307.3416
IUPAC Name:
4-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(3-nitrophenyl)butan-1-one
InChI:
InChI=1S/C16H21NO5/c1-16(2)10-21-15(22-11-16)8-4-7-14(18)12-5-3-6-13(9-12)17(19)20/h3,5-6,9,15H,4,7-8,10-11H2,1-2H3
InChI Key:
HNLLTLRBRGZANY-UHFFFAOYSA-N
SMILES:
O=C(c1cccc(c1)[N+](=O)[O-])CCCC1OCC(CO1)(C)C
Properties
Complexity:
394
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
307.142g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
307.346g/mol
Monoisotopic Mass:
307.142g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
81.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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