349435 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 9 9 10 10 11 11 12 7 8 7 8 17 5 6 9 7 13 14 8 10 11 15 12 16 12 18 19 2 2 1 1 1 1 1 2 1 1 1 1 2 1 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 6.3981 4.666 5.5321 3.8 4.666 3.8 5.5321 4.666 2.9061 2.9061 2 2 5.0646 4.2675 2.9132 2.9132 6.069 1.4643 1.4643 1.4827 -1.5173 -0.0173 0.9827 1.4827 -0.0173 0.9827 -0.5173 1.5173 -0.552 1.0035 -0.0381 1.9576 1.9576 2.1373 -1.172 -0.3273 1.3156 -0.3502 8 8 8 8 8 8 4 4 6 9 10 11 6 9 10 11 12 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 225 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371807230000000000000000000000000000000000000003C4000000000000000B10000001E00100000000C00819800300082C000008802215210008200002400000888010004C8082032809511842108609420888987188B808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4H-isoquinoline-1,3-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4H-isoquinoline-1,3-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4<I>H</I>-isoquinoline-1,3-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4H-isoquinoline-1,3-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4H-isoquinoline-1,3-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4H-isoquinoline-1,3-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H7NO2/c11-8-5-6-3-1-2-4-7(6)9(12)10-8/h1-4H,5H2,(H,10,11,12) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QGNQEODJYRGEJX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 161.047678466 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H7NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 161.16 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C2=CC=CC=C2C(=O)NC1=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C2=CC=CC=C2C(=O)NC1=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 161.047678466 12 0 0 0 0 0 0 0 1 -1