9269644 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 8 8 8 7 7 7 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 7 7 8 9 9 10 10 11 13 13 14 14 15 15 16 16 17 17 18 18 20 20 21 12 6 6 10 12 24 8 11 19 8 9 22 23 12 13 14 11 15 16 17 25 18 26 20 27 21 28 19 29 19 30 21 31 32 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 2 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 32 6.3981 7.2641 5.5321 4.666 4.666 6.3981 6.3981 5.5321 6.3981 3.8 3.8 5.5321 7.2641 5.5321 2.9061 2.9061 7.2641 5.5321 6.3981 2 2 6.6101 7.0087 4.666 7.801 4.9951 2.9132 2.9132 7.801 4.9951 1.4643 1.4643 -2.94 3.56 3.56 -2.94 -0.94 3.06 -0.94 -1.44 0.06 -2.44 -1.44 -2.44 0.56 0.56 -2.9747 -0.9053 1.56 1.56 2.06 -2.4608 -1.4192 -1.5226 -0.8323 -3.56 0.25 0.25 -3.5946 -0.2854 1.87 1.87 -2.7729 -1.1071 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 8 9 9 10 10 11 13 14 15 16 17 18 20 10 12 8 11 12 13 14 11 15 16 17 18 20 21 19 19 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 450 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0733000000000000000000000000000000000000000306080000000000000814000001E00140000000C0881980030C082D04000A9032572570082000021020028880130748A086032C09191942008609400C8C8071888808E08000000000000201000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(4-nitrophenyl)methyl]-1H-quinoxalin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(4-nitrophenyl)methyl]-1H-quinoxalin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(4-nitrophenyl)methyl]-1<I>H</I>-quinoxalin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(4-nitrophenyl)methyl]-1H-quinoxalin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(4-nitrophenyl)methyl]-1H-quinoxalin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-nitrobenzyl)-1H-quinoxalin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H11N3O3/c19-15-14(16-12-3-1-2-4-13(12)17-15)9-10-5-7-11(8-6-10)18(20)21/h1-8H,9H2,(H,17,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZTIHZIQGEGFVLZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 281.08004122 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H11N3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 281.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)NC(=O)C(=N2)CC3=CC=C(C=C3)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)NC(=O)C(=N2)CC3=CC=C(C=C3)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 87.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 281.08004122 21 0 0 0 0 0 0 0 1 -1