5284459 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -1 3 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 3 3 11 5 6 7 8 12 9 13 11 14 10 15 10 16 17 18 1 2 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 7 4 14 11 18 3 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 4.5981 2.866 3.732 2.866 2 3.732 2.866 2 3.732 2.866 3.732 1.4631 4.269 2.3291 1.4631 4.269 2.866 4.269 2.5 2.5 2 -0.5 -1 -1 0.5 -2 -2 -2.5 1 -0.69 -0.69 0.81 -2.31 -2.31 -3.12 0.69 8 8 8 8 8 8 4 4 5 6 8 9 5 6 8 9 10 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 154 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 0000037180723000000000000000000000000000000000000000300000000000000000010000001C00040000000C00C118043000801040008102204643000200002002000888000000880820228011108020002080000888070080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(E)-2-nitrovinyl]benzene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(E)-2-nitroethenyl]benzene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(<I>E</I>)-2-nitroethenyl]benzene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(E)-2-nitroethenyl]benzene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(E)-2-nitroethenyl]benzene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(E)-2-nitrovinyl]benzene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H7NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H/b7-6+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PIAOLBVUVDXHHL-VOTSOKGWSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 149.047678466 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H7NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 149.15 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C=C[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)/C=C/[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 2021.10.14 149.047678466 11 0 0 0 1 1 0 0 1 -1