12386161 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 2 3 4 4 5 5 5 6 7 8 9 9 10 10 12 12 13 11 7 8 6 13 6 7 9 8 10 11 12 14 11 15 13 16 17 1 2 2 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 2 3.732 3.732 5.492 4.5981 4.5981 3.732 3.732 5.492 2.866 2.866 6.3981 6.3981 5.4848 2.3291 6.9338 6.9338 -1 2 -2 -1.0347 0.5 -0.5 1 -1 1.0347 0.5 -0.5 0.5208 -0.5208 1.6546 0.81 0.8329 -0.8329 8 8 8 8 8 8 4 4 5 5 9 12 6 13 6 9 12 13 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 298 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 0 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 00000371807230000010000000000000000000000000000000002C4000000000000000818000001E00400000018C0CC19E043C8092081000A803B477440082802037022008D821B864F82820FAC095B1842188608000C8C9D71989000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 7-bromoquinoline-5,8-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 7-bromoquinoline-5,8-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 7-bromoquinoline-5,8-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 7-bromoquinoline-5,8-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 7-bromanylquinoline-5,8-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 7-bromoquinoline-5,8-quinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H4BrNO2/c10-6-4-7(12)5-2-1-3-11-8(5)9(6)13/h1-4H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GOCLHSLGUKQMTC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 236.94254 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H4BrNO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 238.04 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC2=C(C(=O)C(=CC2=O)Br)N=C1 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC2=C(C(=O)C(=CC2=O)Br)N=C1 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 47 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 236.94254 13 0 0 0 0 0 0 0 1 -1