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Home > Nitro Compounds > 89543-11-3
89543-11-3 | 4H-1,2-Diazepin-4-one, 1,5-dihydro-5,5-dimethyl-7-(4-nitrophenyl)-
CAS No: 89543-11-3 Catalog No: AG003YLJ MDL No:
Product Description
Catalog Number:
AG003YLJ
Chemical Name:
4H-1,2-Diazepin-4-one, 1,5-dihydro-5,5-dimethyl-7-(4-nitrophenyl)-
CAS Number:
89543-11-3
Molecular Formula:
C13H13N3O3
Molecular Weight:
259.2606
IUPAC Name:
5,5-dimethyl-7-(4-nitrophenyl)-1H-diazepin-4-one
InChI:
InChI=1S/C13H13N3O3/c1-13(2)7-11(15-14-8-12(13)17)9-3-5-10(6-4-9)16(18)19/h3-8,15H,1-2H3
InChI Key:
ITBHRASDVQXXLC-UHFFFAOYSA-N
SMILES:
O=C1C=NNC(=CC1(C)C)c1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
441
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
259.096g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
259.265g/mol
Monoisotopic Mass:
259.096g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
87.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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