12468680 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 8 7 6 6 6 6 6 6 6 1 1 1 1 1 2 2 3 4 4 5 5 6 7 7 8 8 9 6 4 14 10 5 6 7 10 8 9 11 9 12 13 1 1 1 3 2 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 6.3301 4.5981 2 4.5981 3.732 5.4641 3.732 5.4641 4.5981 2.866 3.1951 6.001 4.5981 5.135 0.345 1.345 0.845 0.345 -0.155 -0.155 -1.155 -1.155 -1.655 0.345 -1.465 -1.465 -2.275 1.655 8 8 8 8 8 8 4 4 5 6 7 8 5 6 7 8 9 9 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 162 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 0000037180622000001000000000000000000000000000000000300000000000000000010000001E0040080001AC048198003006800002009006204200002200002020040888000408A808A62282111280700024C011089A1F80C0200E00000010000804000000002000100800000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-bromo-2-hydroxy-benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-bromo-2-hydroxybenzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-bromo-2-hydroxybenzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-bromo-2-hydroxybenzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-bromanyl-2-oxidanyl-benzenecarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-bromo-2-hydroxy-benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H4BrNO/c8-6-3-1-2-5(4-9)7(6)10/h1-3,10H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BUWXNBPLRLEXOZ-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 2021.10.14 196.94763 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H4BrNO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 198.02 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C(=C1)Br)O)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C(=C1)Br)O)C#N 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 2021.10.14 196.94763 10 0 0 0 0 0 0 0 1 3