1549520 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -1 3 1 1 2 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 3 3 6 5 7 8 6 13 11 9 14 10 15 12 16 12 17 18 19 20 21 1 2 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 5 4 13 6 11 3 2 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 4.5981 2.866 3.732 2.866 2.866 3.732 3.732 2 3.732 2 4.5981 2.866 2.3291 4.269 1.4631 4.269 1.4631 4.2881 5.135 4.9081 2.866 2.5 2.5 2 -0.5 0.5 1 -1 -1 -2 -2 0.5 -2.5 0.81 -0.69 -0.69 -2.31 -2.31 -0.0369 0.19 1.0369 -3.12 8 8 8 8 8 8 4 4 7 8 9 10 7 8 9 10 12 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 187 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 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 00000371C0723000000000000000000000000000000000000000300000000000000000010000001C00040000000C088118003200801040008102244243000200002002002888000000880820228011108020002080000888070080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(E)-2-nitroprop-1-enyl]benzene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(E)-2-nitroprop-1-enyl]benzene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(<I>E</I>)-2-nitroprop-1-enyl]benzene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(E)-2-nitroprop-1-enyl]benzene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(E)-2-nitroprop-1-enyl]benzene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(E)-2-nitroprop-1-enyl]benzene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H9NO2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3/b8-7+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WGSVFWFSJDAYBM-BQYQJAHWSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 163.063328530 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H9NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 163.17 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CC1=CC=CC=C1)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C/C(=C\C1=CC=CC=C1)/[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 45.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 163.063328530 12 0 0 0 1 1 0 0 1 -1