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Home > Nitro Compounds > 866156-30-1
866156-30-1 | 5-methyl-13-nitro-9-octyl-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
CAS No: 866156-30-1 Catalog No: AG00IT80 MDL No:MFCD05669862
Product Description
Catalog Number:
AG00IT80
Chemical Name:
5-methyl-13-nitro-9-octyl-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
CAS Number:
866156-30-1
Molecular Formula:
C22H26N2O4
Molecular Weight:
382.4528
MDL Number:
MFCD05669862
IUPAC Name:
2-methyl-8-nitro-5-octylbenzo[b][1,4]benzoxazepin-6-one
InChI:
InChI=1S/C22H26N2O4/c1-3-4-5-6-7-8-13-23-19-11-9-16(2)14-21(19)28-20-12-10-17(24(26)27)15-18(20)22(23)25/h9-12,14-15H,3-8,13H2,1-2H3
InChI Key:
XCNHAGGXBIKEMX-UHFFFAOYSA-N
SMILES:
CCCCCCCCN1C(=O)c2cc(ccc2Oc2c1ccc(c2)C)[N+](=O)[O-]
Properties
Complexity:
535
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
382.189g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
382.46g/mol
Monoisotopic Mass:
382.189g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
75.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.2
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