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Home > Nitro Compounds > 888498-15-5
888498-15-5 | 1(3H)-Isobenzofuranone, 3-[5-(1,1-dimethylethyl)-2-furanyl]-6-nitro-
CAS No: 888498-15-5 Catalog No: AG004BKQ MDL No:
Product Description
Catalog Number:
AG004BKQ
Chemical Name:
1(3H)-Isobenzofuranone, 3-[5-(1,1-dimethylethyl)-2-furanyl]-6-nitro-
CAS Number:
888498-15-5
Molecular Formula:
C16H15NO5
Molecular Weight:
301.2940
IUPAC Name:
3-(5-tert-butylfuran-2-yl)-6-nitro-3H-2-benzofuran-1-one
InChI:
InChI=1S/C16H15NO5/c1-16(2,3)13-7-6-12(21-13)14-10-5-4-9(17(19)20)8-11(10)15(18)22-14/h4-8,14H,1-3H3
InChI Key:
LJFCPTURCUFFCD-UHFFFAOYSA-N
SMILES:
O=C1OC(c2c1cc(cc2)[N+](=O)[O-])c1ccc(o1)C(C)(C)C
Properties
Complexity:
466
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
301.095g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
301.298g/mol
Monoisotopic Mass:
301.095g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
85.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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