4551 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 7 7 8 9 10 10 11 11 13 13 14 15 14 9 10 6 12 12 7 8 12 8 9 11 10 13 16 17 14 18 15 19 15 20 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 5.274 5.2619 2 2.2729 3.5298 2.5836 4.3958 3.5298 5.2619 4.3958 4.3798 2.5836 6.1719 5.2778 6.1799 3.9973 4.7944 3.8393 6.7052 6.718 2.2846 -1.7846 -1.2846 0.4706 -0.7846 -2.0894 -0.2846 -1.7846 -0.7846 -2.2846 0.7569 -0.4799 -0.2778 1.2846 0.7638 -2.7596 -2.7596 1.0607 -0.594 1.0718 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 6 7 7 9 11 13 14 6 12 8 12 8 9 11 13 14 15 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 333 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 00000371807330000010000000000000000000000001000000003C4000000000000040B10000001E0044000001A80CA1900231CE83100400A80026627804820800212204098800176CA80E2622C4B99B873828E4C411D8EA179040000000100000010010000020000002002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-bromo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-bromo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-bromo-4<I>H</I>-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-bromo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-bromanyl-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-bromo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H5BrN2O3/c10-5-1-2-7-6(3-5)12-8(4-14-7)11-15-9(12)13/h1-3H,4H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MUDRLQRJCGJJTB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 267.94835 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H5BrN2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 269.05 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C2=NOC(=O)N2C3=C(O1)C=CC(=C3)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C2=NOC(=O)N2C3=C(O1)C=CC(=C3)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 51.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 267.94835 15 0 0 0 0 0 0 0 1 2