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7499-78-7

7499-78-7 | 1(3H)-Isobenzofuranone,3-methoxy-7-nitro-3-(2-thienyl)-

CAS No: 7499-78-7 Catalog No: AG005RM6 MDL No:

Product Description

Catalog Number:
AG005RM6
Chemical Name:
1(3H)-Isobenzofuranone,3-methoxy-7-nitro-3-(2-thienyl)-
CAS Number:
7499-78-7
Molecular Formula:
C13H10NO5S-
Molecular Weight:
292.2872
IUPAC Name:
3-methoxy-7-nitro-3-thiophen-2-yl-2-benzofuran-1-one
InChI:
InChI=1S/C13H9NO5S/c1-18-13(10-6-3-7-20-10)8-4-2-5-9(14(16)17)11(8)12(15)19-13/h2-7H,1H3
InChI Key:
XOUQHUMWMYLDES-UHFFFAOYSA-N
SMILES:
COC1(OC(=O)c2c1cccc2N(O)[O-])c1cccs1
NSC Number:
407698

Properties

Complexity:
426  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
291.02g/mol
Formal Charge:
0
Heavy Atom Count:
20  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
291.277g/mol
Monoisotopic Mass:
291.02g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4  

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