21187341 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 28 35 35 35 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 5 5 6 6 7 8 9 9 10 10 11 11 11 12 12 12 13 14 15 16 17 18 19 20 13 14 15 16 9 27 10 28 21 22 13 15 14 16 17 19 21 18 20 22 17 18 19 20 23 24 25 26 1 1 1 1 1 1 1 1 3 3 2 1 2 1 2 1 1 2 1 1 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 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8.9282 0 5.4641 3.4641 7.1962 1.732 7.1962 1.732 7.1962 1.732 7.1962 1.732 8.0622 0.866 6.3301 2.5981 8.0622 0.866 6.3301 2.5981 7.1962 1.732 8.5991 0.3291 5.7932 3.135 7.7331 2.269 4 4 4 4 5 5 0 0 4 4 2 2 3.5 3.5 3.5 3.5 2.5 2.5 2.5 2.5 1 1 2.19 2.19 2.19 2.19 5.31 5.31 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 11 12 12 13 14 15 16 13 15 14 16 17 19 18 20 17 18 19 20 0 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 4 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 0000037180733000001C00000000000000000000000000000000306000000000000000014000001E0040080001AC048198003006800002009006204200002200002020040088000408A808A62282111280700024C011089A1F80C0000E20000010002004004000002000400800000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-dibromo-4-hydroxy-benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-dibromo-4-hydroxybenzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-dibromo-4-hydroxybenzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-dibromo-4-hydroxybenzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-bis(bromanyl)-4-oxidanyl-benzenecarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-dibromo-4-hydroxy-benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/2C7H3Br2NO/c2*8-5-1-4(3-10)2-6(9)7(5)11/h2*1-2,11H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KSOIGNBVKZQBGW-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 553.71218 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H6Br4N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 553.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C=C(C(=C1Br)O)Br)C#N.C1=C(C=C(C(=C1Br)O)Br)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C=C(C(=C1Br)O)Br)C#N.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 88 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 549.71628 22 0 0 0 0 0 0 0 2 -1