18317848 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 8 7 6 6 6 6 6 6 6 1 1 1 1 2 3 3 4 5 5 5 6 6 7 8 9 10 7 8 6 14 11 7 8 11 9 10 9 10 12 13 1 1 1 1 3 2 1 1 2 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 2 5.4641 3.732 3.732 3.732 3.732 2.866 4.5981 2.866 4.5981 3.732 2.3291 5.135 3.1951 0.655 0.655 -2.345 2.655 0.655 -1.345 0.155 0.155 -0.845 -0.845 1.655 -1.155 -1.155 -2.655 8 8 8 8 8 8 5 5 6 6 7 8 7 8 9 10 9 10 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 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 0000037100622000001800000000000000000000000000000000300000000000000000010000001E0040080001AC048198003006800002009006204200002200002020040088000608A808A62282111280700024C011089A1F80C0000E20000000802080004000000100410000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,6-dibromo-4-hydroxy-benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,6-dibromo-4-hydroxybenzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,6-dibromo-4-hydroxybenzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,6-dibromo-4-hydroxybenzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,6-bis(bromanyl)-4-oxidanyl-benzenecarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,6-dibromo-4-hydroxy-benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H3Br2NO/c8-6-1-4(11)2-7(9)5(6)3-10/h1-2,11H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BWIKNENYIJXHDG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 276.85609 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H3Br2NO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 276.91 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C=C(C(=C1Br)C#N)Br)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C=C(C(=C1Br)C#N)Br)O 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 2021.10.14 274.85814 11 0 0 0 0 0 0 0 1 -1