23617900 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 19 8 7 6 6 6 6 6 6 6 1 1 1 3 1 1 2 4 4 5 6 6 7 7 7 8 9 10 11 8 9 6 15 12 8 9 10 11 12 10 11 13 14 1 1 1 1 3 2 1 2 1 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 5.9641 2.5 0 4.232 4.232 4.232 4.232 5.0981 3.366 5.0981 3.366 4.232 5.635 2.8291 4.769 4 4 2.405 5 0 4 2 3.5 3.5 2.5 2.5 1 2.19 2.19 5.31 8 8 8 8 8 8 6 6 7 7 8 9 8 9 10 11 10 11 1 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 176 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 1 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 0000037100622000005800000000000000000000000000000000300000000000000000010000001E0040080001AC048198003006800002009006204200002200002020040088000408A808A62282111280700024C011089A1F80C0000E20000010002004004000002000400800000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;3,5-dibromo-4-hydroxy-benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;3,5-dibromo-4-hydroxybenzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;3,5-dibromo-4-hydroxybenzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;3,5-dibromo-4-hydroxybenzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;3,5-bis(bromanyl)-4-oxidanyl-benzenecarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;3,5-dibromo-4-hydroxy-benzonitrile 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 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HKSBGIRAPYUOPP-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 315.81980 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H3Br2KNO+ Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 316.01 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 44 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 313.82185 12 0 0 0 0 0 0 0 2 -1