51049631 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 2 3 4 4 5 5 5 6 6 6 7 8 9 10 12 12 13 13 14 11 8 10 7 14 9 18 19 7 10 12 8 9 11 11 13 15 14 16 17 1 2 2 1 2 1 1 1 2 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 18 19 2.5369 4.269 4.269 6.029 2.5369 5.135 5.135 4.269 3.403 4.269 3.403 6.029 6.935 6.935 6.0218 7.4708 7.4708 2 2.5369 1 -2 2 -1.0347 -1 0.5 -0.5 -1 -0.5 1 0.5 1.0347 0.5208 -0.5208 1.6546 0.8329 -0.8329 -0.69 -1.62 8 8 8 8 8 8 4 4 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 2019.06.18 338 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 1 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 00000371807330000010000000000000000000000000000000002C4000000000000000818000001E00500000018C0CC19E043C8092481000A803B477440082802037022008D821B864F82820FAC0D5B1842188608000C8C9D71989000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 7-amino-6-bromo-quinoline-5,8-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 7-amino-6-bromoquinoline-5,8-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 7-amino-6-bromoquinoline-5,8-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 7-amino-6-bromoquinoline-5,8-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 7-azanyl-6-bromanyl-quinoline-5,8-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 7-amino-6-bromo-quinoline-5,8-quinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H5BrN2O2/c10-5-6(11)9(14)7-4(8(5)13)2-1-3-12-7/h1-3H,11H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HMERIDRZXRVXIZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 251.95344 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H5BrN2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 253.05 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC2=C(C(=O)C(=C(C2=O)Br)N)N=C1 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC2=C(C(=O)C(=C(C2=O)Br)N)N=C1 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 73 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 251.95344 14 0 0 0 0 0 0 0 1 -1