24796801 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 15 17 18 18 19 19 20 20 21 21 22 22 23 16 8 8 9 9 10 16 25 11 13 12 15 11 14 12 17 16 18 15 24 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 3.732 7.2641 3.732 8.1301 8.1301 8.9962 8.9962 9.8622 9.8622 4.6453 6.3981 3.1963 7.5932 8.9962 8.9962 10.3991 10.3991 1.2602 -2.2844 -2.2643 0.7877 2.2844 1.2602 -0.7398 -1.7744 1.2844 0.7602 -0.2398 -0.7744 -0.2398 1.2949 0.781 0.7602 -0.2606 -0.7398 -1.7398 -0.2398 -2.2398 -0.7398 -1.7398 1.9148 1.8802 -0.5727 -2.0498 0.3802 -2.8598 -0.4298 -2.0498 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 15 18 18 19 20 21 22 10 16 11 13 11 14 12 17 16 15 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 00000371C073B800000000000000000000000000000000000000306080000000000000814000001E00140000000C0881980030C082D04000A9032572570082000021020028880120749A0860B2C0D5D1942008609480C8C8071888808E00008000040000200001000008000040000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7-dinitro-3-phenyl-1H-quinoxalin-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7-dinitro-3-phenyl-1H-quinoxalin-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7-dinitro-3-phenyl-1<I>H</I>-quinoxalin-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7-dinitro-3-phenyl-1H-quinoxalin-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7-dinitro-3-phenyl-1H-quinoxalin-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7-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)16-13-10(15-14)6-9(17(20)21)7-11(13)18(22)23/h1-7H,(H,15,19) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JQQNZQOEUJDVQO-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=C(C=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=C(C=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