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Home > Nitro Compounds > 89586-42-5
89586-42-5 | 1H-2-Benzopyran-1-one, 8-(acetyloxy)-3,6-dimethyl-7-nitro-
CAS No: 89586-42-5 Catalog No: AG003Z41 MDL No:
Product Description
Catalog Number:
AG003Z41
Chemical Name:
1H-2-Benzopyran-1-one, 8-(acetyloxy)-3,6-dimethyl-7-nitro-
CAS Number:
89586-42-5
Molecular Formula:
C13H11NO6
Molecular Weight:
277.2295
IUPAC Name:
(3,6-dimethyl-7-nitro-1-oxoisochromen-8-yl) acetate
InChI:
InChI=1S/C13H11NO6/c1-6-4-9-5-7(2)19-13(16)10(9)12(20-8(3)15)11(6)14(17)18/h4-5H,1-3H3
InChI Key:
GNABCWNAWRSWAD-UHFFFAOYSA-N
SMILES:
CC(=O)Oc1c([N+](=O)[O-])c(C)cc2c1c(=O)oc(c2)C
Properties
Complexity:
480
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
277.059g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
277.232g/mol
Monoisotopic Mass:
277.059g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
98.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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