265935 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 2 3 4 5 5 6 6 6 7 8 9 10 12 12 13 13 14 15 15 15 11 9 15 8 10 7 14 7 8 12 10 9 11 11 13 16 14 17 18 19 20 21 1 1 1 2 2 1 2 2 1 1 1 1 2 1 2 1 1 1 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 2.866 2.866 4.5981 4.5981 6.358 5.4641 5.4641 4.5981 3.732 4.5981 3.732 6.358 7.2641 7.2641 2 6.3509 7.7998 7.7998 1.69 1.4631 2.31 -1 1 2 -2 -1.0347 0.5 -0.5 1 0.5 -1 -0.5 1.0347 0.5208 -0.5208 0.5 1.6546 0.8329 -0.8329 1.0369 0.19 -0.0369 8 8 8 8 8 8 5 5 6 6 12 13 7 14 7 12 13 14 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 351 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 0 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 00000371807230000010000000000000000000000000000000002C4000000000000000818000001E00400000018C0CC19E063E8092081400A803B477440282882037222008D821F864F82820FAC095B584218864C001C8C9D7B9CD000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 7-bromo-6-methoxy-quinoline-5,8-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 7-bromo-6-methoxyquinoline-5,8-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 7-bromo-6-methoxyquinoline-5,8-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 7-bromo-6-methoxyquinoline-5,8-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 7-bromanyl-6-methoxy-quinoline-5,8-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 7-bromo-6-methoxy-quinoline-5,8-quinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H6BrNO3/c1-15-10-6(11)9(14)7-5(8(10)13)3-2-4-12-7/h2-4H,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VFJSDBUJXJBRRA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 266.95311 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H6BrNO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 268.06 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C(=O)C2=C(C1=O)C=CC=N2)Br SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C(=O)C2=C(C1=O)C=CC=N2)Br Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 56.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 266.95311 15 0 0 0 0 0 0 0 1 -1