50941095 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 32 33 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 -1 6 1 1 2 3 4 4 4 5 5 6 7 7 8 9 9 10 10 10 12 12 13 13 14 14 15 16 17 17 18 19 19 20 20 21 21 22 11 6 6 7 11 23 8 9 16 8 12 14 11 13 15 16 19 17 24 15 25 18 26 27 20 18 28 29 21 30 22 31 22 32 33 2 1 2 1 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 13 9 25 15 27 10 2 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 32 33 6.3981 6.3981 5.5321 4.666 4.666 6.3981 3.8 3.8 5.5321 7.2641 5.5321 2.9061 6.3981 2.9061 6.3981 7.2641 2 2 8.1301 8.1301 8.9962 8.9962 4.666 2.9132 6.935 2.9132 5.8612 1.4643 1.4643 8.1301 8.1301 9.5331 9.5331 -2.69 3.31 1.81 -2.69 -0.69 2.31 -2.19 -1.19 -1.19 0.81 -2.19 -2.7247 -0.69 -0.6553 0.31 1.81 -2.2108 -1.1692 0.31 2.31 0.81 1.81 -3.31 -3.3446 -1 -0.0354 0.62 -2.5229 -0.8571 -0.31 2.93 0.5 2.12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 7 7 8 9 10 10 12 14 16 17 19 20 21 7 11 8 9 8 12 14 11 16 19 17 18 20 18 21 22 22 0 Compound Canonicalized 5 2010.09.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 509 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B3000000000000000000000000000000000000000306080000000000000814000001E00140000000C0881980030C082D04000A9032572570082000021020028880110749A086022C09191942008609400C8C8071080000E00000000000200200000000000040040000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(E)-2-(2-nitrophenyl)vinyl]-1H-quinoxalin-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(E)-2-(2-nitrophenyl)ethenyl]-1H-quinoxalin-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(<I>E</I>)-2-(2-nitrophenyl)ethenyl]-1<I>H</I>-quinoxalin-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(E)-2-(2-nitrophenyl)ethenyl]-1H-quinoxalin-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(E)-2-(2-nitrophenyl)ethenyl]-1H-quinoxalin-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(E)-2-(2-nitrophenyl)vinyl]-1H-quinoxalin-2-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H11N3O3/c20-16-14(17-12-6-2-3-7-13(12)18-16)10-9-11-5-1-4-8-15(11)19(21)22/h1-10H,(H,18,20)/b10-9+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LNLKENDSHKLDKZ-MDZDMXLPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 293.08004122 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H11N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 293.28 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)C=CC2=NC3=CC=CC=C3NC2=O)[N+](=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)/C=C/C2=NC3=CC=CC=C3NC2=O)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 87.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 293.08004122 22 0 0 0 1 1 0 0 1 -1