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69322-20-9

69322-20-9 | 1(3H)-Isobenzofuranone, 3-[2-(4-nitrophenyl)-2-oxoethyl]-

CAS No: 69322-20-9 Catalog No: AG006GES MDL No:MFCD00175388

Product Description

Catalog Number:
AG006GES
Chemical Name:
1(3H)-Isobenzofuranone, 3-[2-(4-nitrophenyl)-2-oxoethyl]-
CAS Number:
69322-20-9
Molecular Formula:
C16H11NO5
Molecular Weight:
297.2622
MDL Number:
MFCD00175388
IUPAC Name:
3-[2-(4-nitrophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
InChI:
InChI=1S/C16H11NO5/c18-14(10-5-7-11(8-6-10)17(20)21)9-15-12-3-1-2-4-13(12)16(19)22-15/h1-8,15H,9H2
InChI Key:
JWXTXDMDWUPJJA-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(cc1)[N+](=O)[O-])CC1OC(=O)c2c1cccc2

Properties

Complexity:
464  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
297.064g/mol
Formal Charge:
0
Heavy Atom Count:
22  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
297.266g/mol
Monoisotopic Mass:
297.064g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
89.2A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2  

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