24796535 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 -1 4 -1 8 1 9 1 1 2 3 4 5 6 6 6 7 7 8 9 10 10 11 12 13 13 14 14 16 17 18 18 19 19 20 20 21 21 22 22 23 15 8 8 9 9 10 15 24 11 13 12 16 11 12 14 17 15 18 16 25 17 26 19 20 21 27 22 28 23 29 23 30 31 2 1 2 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 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 21 22 23 24 25 26 27 28 29 30 31 8.1301 3.7895 5.5214 2 2.8718 6.3981 6.3981 4.6497 2.868 5.532 5.532 4.6381 7.2641 4.6381 7.2641 3.732 3.732 8.1301 8.9962 8.1301 9.8622 8.9962 9.8622 6.3981 4.6453 3.1963 8.9962 7.5932 10.3991 8.9962 10.3991 -0.9777 -2.5223 -2.5023 0.5498 2.0464 -0.9777 1.0223 -2.0123 1.0464 -0.4777 0.5223 -1.0124 0.5223 1.057 -0.4777 0.5431 -0.4985 1.0223 0.5223 2.0223 1.0223 2.5223 2.0223 -1.5977 1.6769 -0.8106 -0.0977 2.3323 0.7123 3.1423 2.3323 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 10 10 11 12 13 14 16 18 18 19 20 21 22 10 15 11 13 11 12 14 17 15 16 17 19 20 21 22 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 546 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C073B800000000000000000000000000000000000000306080000000000000814000001E00140000000C0881980030C082D04000A9032572570082000021020028880120749A0860B2C0D5D1942008608480C8C8071888808E00008000040000200001000008000040000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6,8-dinitro-3-phenyl-1H-quinoxalin-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6,8-dinitro-3-phenyl-1H-quinoxalin-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6,8-dinitro-3-phenyl-1<I>H</I>-quinoxalin-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6,8-dinitro-3-phenyl-1H-quinoxalin-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6,8-dinitro-3-phenyl-1H-quinoxalin-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6,8-dinitro-3-phenyl-1H-quinoxalin-2-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H8N4O5/c19-14-12(8-4-2-1-3-5-8)15-10-6-9(17(20)21)7-11(18(22)23)13(10)16-14/h1-7H,(H,16,19) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JALZJYFYOPAUNP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.04946937 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H8N4O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.24 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C2=NC3=C(C(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-])NC2=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C2=NC3=C(C(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-])NC2=O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 133 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.04946937 23 0 0 0 0 0 0 0 1 -1