1807 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 8 8 8 8 7 6 6 6 6 1 1 1 1 1 1 4 -1 6 1 1 2 2 3 3 4 5 6 7 7 8 8 9 9 10 10 7 8 10 9 10 6 6 7 8 9 11 12 13 14 15 16 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 2.366 2 3.732 4.366 2.866 3.366 2.866 2 3.732 2.866 1.788 1.3894 4.3426 3.9441 2.4675 3.2646 1 -1.366 -1.366 1 1.866 1 0.134 -0.366 -0.366 -1.866 0.2166 -0.4737 -0.4737 0.2166 -2.341 -2.341 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 139 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180623800001000000000000000000000000000000000240000000000000000000000001E00440000018808A180030008001044000100000003000000000000002000000000001200000000002100000100000400000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-5-nitro-1,3-dioxane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-5-nitro-1,3-dioxane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-5-nitro-1,3-dioxane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-5-nitro-1,3-dioxane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromanyl-5-nitro-1,3-dioxane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-5-nitro-1,3-dioxane InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H6BrNO4/c5-4(6(7)8)1-9-3-10-2-4/h1-3H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XVBRCOKDZVQYAY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 210.94802 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H6BrNO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 212.00 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(COCO1)([N+](=O)[O-])Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(COCO1)([N+](=O)[O-])Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 64.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 210.94802 10 0 0 0 0 0 0 0 1 -1