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Home > Nitro Compounds > 82408-12-6
82408-12-6 | 14,14-dimethyl-10-(2-nitrophenyl)-2,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7-tetraen-12-one
CAS No: 82408-12-6 Catalog No: AG00IX6U MDL No:MFCD00170212
Product Description
Catalog Number:
AG00IX6U
Chemical Name:
14,14-dimethyl-10-(2-nitrophenyl)-2,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7-tetraen-12-one
CAS Number:
82408-12-6
Molecular Formula:
C21H21N3O3
Molecular Weight:
363.4097
MDL Number:
MFCD00170212
IUPAC Name:
9,9-dimethyl-6-(2-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
InChI:
InChI=1S/C21H21N3O3/c1-21(2)11-16-19(18(25)12-21)20(13-7-3-6-10-17(13)24(26)27)23-15-9-5-4-8-14(15)22-16/h3-10,20,22-23H,11-12H2,1-2H3
InChI Key:
APLUNMQQBTXRAA-UHFFFAOYSA-N
SMILES:
O=C1CC(C)(C)CC2=C1C(Nc1c(N2)cccc1)c1ccccc1[N+](=O)[O-]
Properties
Complexity:
652
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
363.158g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
363.417g/mol
Monoisotopic Mass:
363.158g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
87A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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