22993293 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 35 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 7 7 7 8 9 10 11 12 12 13 13 14 14 15 15 16 16 17 8 9 6 26 12 27 18 8 9 10 11 18 10 11 19 20 13 14 15 21 16 22 17 23 17 24 25 1 1 1 1 1 1 3 2 1 2 1 1 1 2 1 1 2 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 20 21 22 23 24 25 26 27 8.27 4.8059 6.538 1.403 6.538 6.538 6.538 7.404 5.672 7.404 5.672 1.403 2.269 0.5369 2.269 0.5369 1.403 6.538 7.9409 5.135 2.8059 0 2.8059 0 1.403 7.0749 1.9399 4 4 5 4.31 0 4 2 3.5 3.5 2.5 2.5 3.31 2.81 2.81 1.81 1.81 1.31 1 2.19 2.19 3.12 3.12 1.5 1.5 0.69 5.31 4.62 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 9 12 12 13 14 15 16 8 9 10 11 10 11 13 14 15 16 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 222 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371C0723000001800000000000000000000000000000000306000000000000000014000001E0040080001AC048198003006800002009006204200002200002020040888000608A808A62282111280700024C011089A1F80C0000E20000010002004004000002000400800000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-dibromo-4-hydroxy-benzonitrile;phenol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-dibromo-4-hydroxybenzonitrile;phenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-dibromo-4-hydroxybenzonitrile;phenol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-dibromo-4-hydroxybenzonitrile;phenol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-bis(bromanyl)-4-oxidanyl-benzenecarbonitrile;phenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-dibromo-4-hydroxy-benzonitrile;phenol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H3Br2NO.C6H6O/c8-5-1-4(3-10)2-6(9)7(5)11;7-6-4-2-1-3-5-6/h1-2,11H;1-5,7H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DFLDERUDIBDNIK-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 370.89795 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H9Br2NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 371.02 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)O.C1=C(C=C(C(=C1Br)O)Br)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)O.C1=C(C=C(C(=C1Br)O)Br)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 64.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 368.90000 18 0 0 0 0 0 0 0 2 -1