22044 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 4 10 4 5 6 10 11 7 12 8 13 9 14 9 15 16 1 3 1 2 1 1 1 1 1 2 1 2 1 1 1 1 4 1 3 10 11 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 2 4.5981 2.866 2.866 2 3.732 2 3.732 2.866 3.732 2.866 1.4631 4.269 1.4631 4.269 2.866 1.5 2 -0 1 -0.5 -0.5 -1.5 -1.5 -2 1.5 1.62 -0.19 -0.19 -1.81 -1.81 -2.62 8 8 3 8 8 8 8 3 3 4 5 6 7 8 5 6 1 7 8 9 9 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 141 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180720000001000000000000000000000000000000000300000000000000000010000001C0040000001CC008118003000800000009006204200000200002000000888000000A808A02280111080200020800008881F0080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-bromo-2-phenyl-acetonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-bromo-2-phenylacetonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-bromo-2-phenylacetonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-bromo-2-phenylacetonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-bromanyl-2-phenyl-ethanenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-bromo-2-phenyl-acetonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H6BrN/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XUHFBOUSHUEAQZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 194.96836 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H6BrN Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 196.04 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(C#N)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(C#N)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 23.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 194.96836 10 1 0 1 0 0 0 0 1 -1