51049630 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 53 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 2 2 3 4 5 5 6 7 7 7 8 9 10 11 13 13 14 14 15 16 16 16 12 10 16 9 11 8 15 17 8 9 13 11 10 12 12 14 18 15 19 17 20 21 22 1 1 1 2 2 1 2 3 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 22 2.866 2.866 4.5981 4.5981 6.358 8.9923 5.4641 5.4641 4.5981 3.732 4.5981 3.732 6.358 7.2641 7.2641 2 8.1282 6.3509 7.7998 1.69 1.4631 2.31 -1 1 2 -2 -1.0347 -1.5275 0.5 -0.5 1 0.5 -1 -0.5 1.0347 0.5208 -0.5208 0.5 -1.0241 1.6546 0.8329 1.0369 0.19 -0.0369 8 8 8 8 8 8 5 5 7 7 13 14 8 15 8 13 14 15 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 463 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 00000371807330000002000000000000000000000000000000002C4000000000000000818000001E00200000000C0C839E02328092081400B807A4724402A28820272220089821F064D808A0FAC094B584218864C001C8C9CFB9CDA09E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 7-iodo-6-methoxy-5,8-dioxo-quinoline-2-carbonitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 7-iodo-6-methoxy-5,8-dioxo-2-quinolinecarbonitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 7-iodo-6-methoxy-5,8-dioxoquinoline-2-carbonitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 7-iodo-6-methoxy-5,8-dioxoquinoline-2-carbonitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 7-iodanyl-6-methoxy-5,8-bis(oxidanylidene)quinoline-2-carbonitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 7-iodo-5,8-diketo-6-methoxy-quinaldonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H5IN2O3/c1-17-11-7(12)10(16)8-6(9(11)15)3-2-5(4-13)14-8/h2-3H,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XYGFIIUGQQQTAU-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 2021.05.07 339.93449 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H5IN2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.07 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C(=O)C2=C(C1=O)C=CC(=N2)C#N)I SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C(=O)C2=C(C1=O)C=CC(=N2)C#N)I Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 80 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.93449 17 0 0 0 0 0 0 0 1 -1