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Home > Indoles and Oxindole > 65306-79-8
65306-79-8 | 1H-Indole, 1-methyl-, compd. with 1,3,5-trinitrobenzene (1:1)
CAS No: 65306-79-8 Catalog No: AG006T9N MDL No:
Product Description
Catalog Number:
AG006T9N
Chemical Name:
1H-Indole, 1-methyl-, compd. with 1,3,5-trinitrobenzene (1:1)
CAS Number:
65306-79-8
Molecular Formula:
C15H12N4O6
Molecular Weight:
344.2790
IUPAC Name:
1-methylindole;1,3,5-trinitrobenzene
InChI:
InChI=1S/C9H9N.C6H3N3O6/c1-10-7-6-8-4-2-3-5-9(8)10;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h2-7H,1H3;1-3H
InChI Key:
CGPGJGSAPCOJTB-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-].Cn1ccc2c1cccc2
NSC Number:
212533
Properties
Complexity:
351
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
344.076g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
344.283g/mol
Monoisotopic Mass:
344.076g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
142A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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