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Home > Nitro Compounds > 138912-45-5
138912-45-5 | 2,4,6-Cycloheptatrien-1-one, 2,5-bis[(4-nitrophenyl)methoxy]-
CAS No: 138912-45-5 Catalog No: AG0019SY MDL No:
Product Description
Catalog Number:
AG0019SY
Chemical Name:
2,4,6-Cycloheptatrien-1-one, 2,5-bis[(4-nitrophenyl)methoxy]-
CAS Number:
138912-45-5
Molecular Formula:
C21H16N2O7
Molecular Weight:
408.3609
IUPAC Name:
2,5-bis[(4-nitrophenyl)methoxy]cyclohepta-2,4,6-trien-1-one
InChI:
InChI=1S/C21H16N2O7/c24-20-11-9-19(29-13-15-1-5-17(6-2-15)22(25)26)10-12-21(20)30-14-16-3-7-18(8-4-16)23(27)28/h1-12H,13-14H2
InChI Key:
CXWORSWHTLTJND-UHFFFAOYSA-N
SMILES:
O=c1ccc(ccc1OCc1ccc(cc1)[N+](=O)[O-])OCc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
731
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
408.096g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
408.366g/mol
Monoisotopic Mass:
408.096g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
127A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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