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Home > Nitro Compounds > 88500-01-0
88500-01-0 | Quinoline, 3,6,7-trimethyl-, compd. with 2,4,6-trinitrophenol (1:1)
CAS No: 88500-01-0 Catalog No: AG00495C MDL No:
Product Description
Catalog Number:
AG00495C
Chemical Name:
Quinoline, 3,6,7-trimethyl-, compd. with 2,4,6-trinitrophenol (1:1)
CAS Number:
88500-01-0
Molecular Formula:
C18H16N4O7
Molecular Weight:
400.3422
IUPAC Name:
3,6,7-trimethylquinoline;2,4,6-trinitrophenol
InChI:
InChI=1S/C12H13N.C6H3N3O7/c1-8-4-11-5-9(2)10(3)6-12(11)13-7-8;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:
JMULSLAHBOYFGC-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O.Cc1cnc2c(c1)cc(c(c2)C)C
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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