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Home > Nitro Compounds > 1418113-88-8
1418113-88-8 | N-{[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.0^{2,6}]dec-8-en-1-yl]methyl}-2-nitrobenzamide
CAS No: 1418113-88-8 Catalog No: AG00IW8B MDL No:MFCD20481961
Product Description
Catalog Number:
AG00IW8B
Chemical Name:
N-{[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.0^{2,6}]dec-8-en-1-yl]methyl}-2-nitrobenzamide
CAS Number:
1418113-88-8
Molecular Formula:
C16H12N2O7
Molecular Weight:
344.2757
MDL Number:
MFCD20481961
IUPAC Name:
N-[[(1R,2S,6S,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl]-2-nitrobenzamide
InChI:
InChI=1S/C16H12N2O7/c19-13(8-3-1-2-4-9(8)18(22)23)17-7-16-6-5-10(25-16)11-12(16)15(21)24-14(11)20/h1-6,10-12H,7H2,(H,17,19)/t10-,11+,12+,16-/m0/s1
InChI Key:
YOKFNVPVBWUVNZ-LGSVPQMISA-N
SMILES:
O=C1OC(=O)[C@@H]2[C@H]1[C@]1(C=C[C@@H]2O1)CNC(=O)c1ccccc1[N+](=O)[O-]
Properties
Complexity:
685
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
344.064g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
344.279g/mol
Monoisotopic Mass:
344.064g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
128A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
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