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Home > Nitro Compounds > 721916-04-7
721916-04-7 | 2-{8-nitro-2,4-dioxo-3-azatricyclo[7.3.1.0,5,13]trideca-1(13),5,7,9,11-pentaen-3-yl}benzoic acid
CAS No: 721916-04-7 Catalog No: AG019IZ1 MDL No:MFCD00660835
Product Description
Catalog Number:
AG019IZ1
Chemical Name:
2-{8-nitro-2,4-dioxo-3-azatricyclo[7.3.1.0,5,13]trideca-1(13),5,7,9,11-pentaen-3-yl}benzoic acid
CAS Number:
721916-04-7
Molecular Formula:
C19H10N2O6
Molecular Weight:
362.2925
MDL Number:
MFCD00660835
IUPAC Name:
2-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid
InChI:
InChI=1S/C19H10N2O6/c22-17-12-6-3-5-10-15(21(26)27)9-8-13(16(10)12)18(23)20(17)14-7-2-1-4-11(14)19(24)25/h1-9H,(H,24,25)
InChI Key:
MVCXDTPJHCXZOR-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc2c3c1cccc3c(=O)n(c2=O)c1ccccc1C(=O)O
Properties
Complexity:
674
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
362.054g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
362.297g/mol
Monoisotopic Mass:
362.054g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
121A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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