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Home > Nitro Compounds > 89587-00-8
89587-00-8 | 1H-1,5-Benzodiazepine, 2,3-dihydro-2-methyl-2,4-bis(3-nitrophenyl)-
CAS No: 89587-00-8 Catalog No: AG003XT9 MDL No:
Product Description
Catalog Number:
AG003XT9
Chemical Name:
1H-1,5-Benzodiazepine, 2,3-dihydro-2-methyl-2,4-bis(3-nitrophenyl)-
CAS Number:
89587-00-8
Molecular Formula:
C22H18N4O4
Molecular Weight:
402.4027
IUPAC Name:
2-methyl-2,4-bis(3-nitrophenyl)-1,3-dihydro-1,5-benzodiazepine
InChI:
InChI=1S/C22H18N4O4/c1-22(16-7-5-9-18(13-16)26(29)30)14-21(15-6-4-8-17(12-15)25(27)28)23-19-10-2-3-11-20(19)24-22/h2-13,24H,14H2,1H3
InChI Key:
GQBAUJSMSVZCJN-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cccc(c1)C1=Nc2ccccc2NC(C1)(C)c1cccc(c1)[N+](=O)[O-]
Properties
Complexity:
688
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
402.133g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
402.41g/mol
Monoisotopic Mass:
402.133g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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