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Home > Nitro Compounds > 21070-32-6
21070-32-6 | Quinoline, 6-butyl-4-nitro-, 1-oxide
CAS No: 21070-32-6 Catalog No: AG002KXH MDL No:
Product Description
Catalog Number:
AG002KXH
Chemical Name:
Quinoline, 6-butyl-4-nitro-, 1-oxide
CAS Number:
21070-32-6
Molecular Formula:
C13H14N2O3
Molecular Weight:
246.2619
IUPAC Name:
6-butyl-4-nitro-1-oxidoquinolin-1-ium
InChI:
InChI=1S/C13H14N2O3/c1-2-3-4-10-5-6-12-11(9-10)13(15(17)18)7-8-14(12)16/h5-9H,2-4H2,1H3
InChI Key:
ZXRKSBGQDZHLKU-UHFFFAOYSA-N
SMILES:
CCCCc1ccc2c(c1)c(cc[n+]2[O-])[N+](=O)[O-]
Properties
Complexity:
293
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
246.1g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
246.266g/mol
Monoisotopic Mass:
246.1g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
71.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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