86398 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 7 7 7 8 9 9 10 11 11 13 13 14 14 15 16 17 12 12 8 12 10 12 15 17 24 18 8 9 11 10 14 15 13 16 19 16 20 17 18 21 22 23 1 1 1 1 1 1 1 1 1 3 2 1 1 1 1 2 2 2 1 1 1 2 1 1 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 6.0709 6.0709 4.6783 4.6783 2.366 5.5772 2.866 3.732 2.866 3.732 2 5.2619 2.866 3.675 2.057 2 3.366 4.6261 1.4631 2.866 1.4674 1.4631 3.7304 2.0016 -2.108 -0.9324 -0.7155 -2.325 2.0186 0.4495 -0.5202 -1.0202 0.4798 -2.0202 -1.0202 -1.5202 -2.5202 1.0676 1.0676 -2.0202 2.0186 0.7586 -0.7102 -3.1402 0.876 -2.3302 2.5202 2.5202 8 8 8 8 8 8 8 8 8 8 8 5 5 7 7 8 9 9 10 11 13 14 15 17 8 11 10 14 15 13 16 16 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 382 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 000003718073318000000000000000000000000000016240000030000000000000004801C000001F00100000000C04C19A143C8E92C99400B00630674400A2882031202008D9A02ECC981DA662C4B19BA4302A64C011CEE80FB0D0F20E80000100000840000000020000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1<I>H</I>-pyrrole-3-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2,2-bis(fluoranyl)-1,3-benzodioxol-4-yl]-1H-pyrrole-3-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MUJOIMFVNIBMKC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 248.03973376 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H6F2N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 248.18 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 58 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 248.03973376 18 0 0 0 0 0 0 0 1 -1