59408863 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -1 3 -1 5 1 6 1 14 -1 1 2 3 4 5 6 7 7 7 8 9 9 10 10 11 11 12 13 13 5 5 6 6 8 14 8 9 13 10 11 15 12 16 12 17 18 14 19 1 2 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 7.1962 5.4641 2 2.866 6.3301 2.866 5.4641 6.3301 5.4641 7.1962 6.3301 7.1962 4.5981 3.732 4.9272 7.7331 6.3301 7.7331 4.5981 1.75 1.75 -0.25 1.25 1.25 0.25 -0.25 0.25 -1.25 -0.25 -1.75 -1.25 0.25 -0.25 -1.56 0.06 -2.37 -1.56 0.87 8 8 8 8 8 8 7 7 8 9 10 11 8 9 10 11 12 12 -1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 253 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037180733800000000000000000000000000000000000000300000000000000000010000001C00040000000C0881180030C08010400081022442430082000020020028880000648A08202280919180200060800008C8071080000E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-nitro-2-(2-nitrovinyl)benzene IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-nitro-2-(2-nitroethenyl)benzene IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-nitro-2-(2-nitroethenyl)benzene IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-nitro-2-(2-nitroethenyl)benzene IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-nitro-2-(2-nitroethenyl)benzene IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-nitro-2-(2-nitrovinyl)benzene InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H5N2O4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-5H/q-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ICXXUEGNGPWJNW-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 193.02493165 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H5N2O4- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 193.14 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)C=[C-][N+](=O)[O-])[N+](=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)C=[C-][N+](=O)[O-])[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 91.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 193.02493165 14 0 0 0 0 0 0 0 1 -1