11415814 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 35 8 8 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 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 9 13 29 19 5 7 20 6 11 9 12 8 10 15 16 10 21 14 22 13 23 14 24 17 25 18 26 19 27 19 28 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 2 1 2 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 22 23 24 25 26 27 28 29 6.0682 2.5381 10.3984 6.0682 5.2022 5.2022 6.9343 7.8003 6.0682 6.9343 4.3083 4.3083 3.4022 3.4022 8.6663 7.8003 9.5323 8.6663 9.5323 6.0682 7.4712 4.3154 4.3154 2.8665 8.6663 7.2634 10.0693 8.6663 2 2.25 1.2741 -2.25 -0.75 -0.25 0.75 -0.25 -0.75 1.25 0.75 -0.7847 1.2847 0.7708 -0.2708 -0.25 -1.75 -0.75 -2.25 -1.75 -1.37 1.06 -1.4046 1.9046 -0.5829 0.37 -2.06 -0.44 -2.87 0.9662 8 8 8 8 8 8 5 5 6 11 12 13 6 11 12 14 13 14 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 512 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0723000001000000000000000000000000000000000304080000000000000810000001E00500800018C0C81980030C682C002008802A4524000820000212200088800066CE8082622C2919384700864D011C8D997B0C0100E00400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-bromo-6-hydroxy-1H-quinolin-2-ylidene)cyclohexa-2,5-dien-1-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-bromo-6-hydroxy-1H-quinolin-2-ylidene)-1-cyclohexa-2,5-dienone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-bromo-6-hydroxy-1<I>H</I>-quinolin-2-ylidene)cyclohexa-2,5-dien-1-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-bromo-6-hydroxy-1H-quinolin-2-ylidene)cyclohexa-2,5-dien-1-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-bromanyl-6-oxidanyl-1H-quinolin-2-ylidene)cyclohexa-2,5-dien-1-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-bromo-6-hydroxy-1H-quinolin-2-ylidene)cyclohexa-2,5-dien-1-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H10BrNO2/c16-13-8-15(9-1-3-10(18)4-2-9)17-14-6-5-11(19)7-12(13)14/h1-8,17,19H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OJUSJTUPFDWWLC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 314.98949 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H10BrNO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 316.15 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=O)C=CC1=C2C=C(C3=C(N2)C=CC(=C3)O)Br SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=O)C=CC1=C2C=C(C3=C(N2)C=CC(=C3)O)Br Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 49.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 314.98949 19 0 0 0 0 0 0 0 1 -1