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Home > Nitro Compounds > 88500-02-1
88500-02-1 | Quinoline, 4,6,7-trimethyl-, compd. with 2,4,6-trinitrophenol (1:1)
CAS No: 88500-02-1 Catalog No: AG00495B MDL No:
Product Description
Catalog Number:
AG00495B
Chemical Name:
Quinoline, 4,6,7-trimethyl-, compd. with 2,4,6-trinitrophenol (1:1)
CAS Number:
88500-02-1
Molecular Formula:
C18H16N4O7
Molecular Weight:
400.3422
IUPAC Name:
4,6,7-trimethylquinoline;2,4,6-trinitrophenol
InChI:
InChI=1S/C12H13N.C6H3N3O7/c1-8-4-5-13-12-7-10(3)9(2)6-11(8)12;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h4-7H,1-3H3;1-2,10H
InChI Key:
COOQEXJWAUHFTL-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O.Cc1cc2c(C)ccnc2cc1C
Properties
Complexity:
470
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
400.102g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
400.347g/mol
Monoisotopic Mass:
400.102g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
171A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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