21126024 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 15 15 12 13 14 22 15 23 16 17 8 9 10 11 18 13 19 12 20 15 16 14 14 17 21 1 1 1 1 1 1 3 3 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 15 4 11 17 21 3 1 8 7 18 11 15 16 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 5.4641 2 3.732 6.3301 4.5981 5.4641 3.732 3.732 2.866 4.5981 4.5981 4.5981 2.866 3.732 5.4641 4.5981 5.4641 3.1951 2.3291 5.135 5.4641 3.1951 6.8671 -2.095 -2.095 -3.095 1.405 3.405 -1.095 -0.095 0.905 -0.595 -0.595 1.405 -1.595 -1.595 -2.095 0.905 2.405 -0.095 1.215 -0.285 -0.285 1.525 -3.405 1.095 8 8 8 8 8 8 3 7 7 9 10 12 13 15 9 10 13 12 14 14 4 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 394 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0000037180733000001800000000000000000000000000000000300000000000000000010000001E0040080001AC14A198023006800002009006204200002200002020040088000408A808B62282111280700024C011089A1F80C0000E20000010002004004000002000400800000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-2-[(3,5-dibromo-4-hydroxy-phenyl)methylene]-3-hydroxy-butanedinitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-hydroxybutanedinitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>Z</I>)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-hydroxybutanedinitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-hydroxybutanedinitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-2-[[3,5-bis(bromanyl)-4-oxidanyl-phenyl]methylidene]-3-oxidanyl-butanedinitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-2-(3,5-dibromo-4-hydroxy-benzylidene)-3-hydroxy-succinonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H6Br2N2O2/c12-8-2-6(3-9(13)11(8)17)1-7(4-14)10(16)5-15/h1-3,10,16-17H/b7-1- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KGIWZEACRFSATF-XFSBKJJWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 357.87755 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C11H6Br2N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 357.98 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=C(C=C(C(=C1Br)O)Br)C=C(C#N)C(C#N)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=C(C=C(C(=C1Br)O)Br)/C=C(/C#N)\C(C#N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 88 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 355.87960 17 1 0 1 1 1 0 0 1 -1