54676905 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 35 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 7 7 8 9 9 10 11 12 12 13 14 14 15 16 16 16 8 11 10 15 25 7 10 18 17 8 9 12 11 19 14 13 13 20 21 15 17 16 22 23 24 1 1 2 1 1 1 1 1 3 2 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 14 10 17 15 4 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 24 25 2 5.4641 5.4641 6.3301 3.732 2.866 3.732 2.866 4.5981 4.5981 4.5981 2.866 3.732 4.5981 5.4641 5.4641 3.732 3.1951 5.135 2.3291 3.732 6.0841 5.4641 4.8441 6.8671 -1 -3 0 1.5 0 2.5 -1 -1.5 -1.5 0.5 -2.5 -2.5 -3 1.5 2 3 2 0.31 -1.19 -2.81 -3.62 3 3.62 3 1.81 8 8 8 8 8 8 7 7 8 9 11 12 8 9 12 11 13 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 386 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0733000001800000000000000000000000000000000300000000000000000010000001E0050080001AC0C81900032C082C00200980625525000A200002122040888010064E808A022C09191842008609400C8CB171000000000000400010000080000080002000010000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-2-cyano-N-(2,5-dibromophenyl)-3-hydroxy-but-2-enamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-2-cyano-N-(2,5-dibromophenyl)-3-hydroxy-2-butenamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>Z</I>)-2-cyano-<I>N</I>-(2,5-dibromophenyl)-3-hydroxybut-2-enamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-2-cyano-N-(2,5-dibromophenyl)-3-hydroxybut-2-enamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-N-[2,5-bis(bromanyl)phenyl]-2-cyano-3-oxidanyl-but-2-enamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-2-cyano-N-(2,5-dibromophenyl)-3-hydroxy-but-2-enamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H8Br2N2O2/c1-6(16)8(5-14)11(17)15-10-4-7(12)2-3-9(10)13/h2-4,16H,1H3,(H,15,17)/b8-6- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UVSVTDVJQAJIFG-VURMDHGXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 359.89320 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H8Br2N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 360.00 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=C(C#N)C(=O)NC1=C(C=CC(=C1)Br)Br)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C/C(=C(\C#N)/C(=O)NC1=C(C=CC(=C1)Br)Br)/O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 73.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 357.89525 17 0 0 0 1 1 0 0 1 8