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Home > Nitro Compounds > 866157-24-6
866157-24-6 | 7-(4-methylbenzoyl)-13-nitro-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene
CAS No: 866157-24-6 Catalog No: AG00IT8J MDL No:MFCD05669957
Product Description
Catalog Number:
AG00IT8J
Chemical Name:
7-(4-methylbenzoyl)-13-nitro-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene
CAS Number:
866157-24-6
Molecular Formula:
C21H16N2O4
Molecular Weight:
360.3627
MDL Number:
MFCD05669957
IUPAC Name:
(4-methylphenyl)-(8-nitro-5,6-dihydrobenzo[b][1,4]benzoxazepin-4-yl)methanone
InChI:
InChI=1S/C21H16N2O4/c1-13-5-7-14(8-6-13)21(24)17-3-2-4-19-20(17)22-12-15-11-16(23(25)26)9-10-18(15)27-19/h2-11,22H,12H2,1H3
InChI Key:
GLFOVWWSYWDXLD-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)C(=O)c1cccc2c1NCc1c(O2)ccc(c1)[N+](=O)[O-]
Properties
Complexity:
555
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
360.111g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
360.369g/mol
Monoisotopic Mass:
360.111g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
84.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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