23691011 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 19 8 7 6 6 6 6 6 6 6 1 1 3 1 4 -1 1 2 3 4 5 6 6 7 8 9 9 9 10 11 7 8 4 6 12 7 8 10 11 10 11 12 13 14 1 1 7 1 3 2 1 1 2 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 2 5.4641 4.5981 3.732 3.732 3.732 2.866 4.5981 3.732 2.866 4.5981 3.732 2.3291 5.135 1.25 1.25 2.75 2.25 -2.75 1.25 0.75 0.75 -0.75 -0.25 -0.25 -1.75 -0.56 -0.56 8 8 8 8 8 8 6 6 7 8 9 9 7 8 10 11 10 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 181 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037100622000005800000000000000000000000000000000300000000000000000010000001E0040000001AC048198003006800000009006204200002200002020040088000408A808A62280111280300024C011088A1F80C0000E20000010002004004000002000400800000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;2,6-dibromo-4-cyano-phenolate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;2,6-dibromo-4-cyanophenolate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;2,6-dibromo-4-cyanophenolate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;2,6-dibromo-4-cyanophenolate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;2,6-bis(bromanyl)-4-cyano-phenolate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;2,6-dibromo-4-cyano-phenolate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H3Br2NO.K/c8-5-1-4(3-10)2-6(9)7(5)11;/h1-2,11H;/q;+1/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HKSBGIRAPYUOPP-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 314.81197 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H2Br2KNO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 315.00 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C=C(C(=C1Br)[O-])Br)C#N.[K+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C=C(C(=C1Br)[O-])Br)C#N.[K+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 312.81402 12 0 0 0 0 0 0 0 2 -1