55016596 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 26 27 28 29 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 3 -1 5 1 6 1 1 2 3 4 5 6 7 7 7 8 8 8 9 10 11 11 12 13 13 13 14 14 15 16 16 16 17 17 17 5 5 6 6 9 11 10 12 14 9 15 16 10 18 12 13 19 17 20 21 15 22 23 24 25 26 27 28 29 1 2 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 11 6 13 12 19 7 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 22 23 24 25 26 27 28 29 2 2.866 6.3301 4.5981 2.866 5.4641 4.5981 4.5981 3.732 3.732 5.4641 4.5981 6.3301 5.4641 5.4641 4.5981 7.1962 3.1951 4.0611 5.9316 6.7287 6.001 6.001 3.9781 4.5981 5.2181 7.5062 7.7331 6.8862 -1.5 -3 3 3 -2 2.5 0 -2 -1.5 -0.5 1.5 1 1 -0.5 -1.5 -3 1.5 -0.19 1.31 0.5251 0.5251 -0.19 -1.81 -3 -3.62 -3 0.9631 1.81 2.0369 8 8 8 8 8 8 7 7 8 8 9 14 10 14 9 15 10 15 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 329 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0733800000000000000000000000000000000000000300000000000000000010000001C00040000000C0881180032C08010400081022442430082000020020028880000648A08202280919180200060800008C8071080000E40000040000200008000008000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-methyl-2-nitro-4-[(E)-2-nitrobut-1-enyl]benzene IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-methyl-2-nitro-4-[(E)-2-nitrobut-1-enyl]benzene IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-methyl-2-nitro-4-[(<I>E</I>)-2-nitrobut-1-enyl]benzene IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-methyl-2-nitro-4-[(E)-2-nitrobut-1-enyl]benzene IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-methyl-2-nitro-4-[(E)-2-nitrobut-1-enyl]benzene IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-methyl-2-nitro-4-[(E)-2-nitrobut-1-enyl]benzene InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H12N2O4/c1-3-10(12(14)15)6-9-5-4-8(2)11(7-9)13(16)17/h4-7H,3H2,1-2H3/b10-6+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VHWPJJIGWLSMJR-UXBLZVDNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 236.07970687 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H12N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 236.22 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(=CC1=CC(=C(C=C1)C)[N+](=O)[O-])[N+](=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC/C(=C\C1=CC(=C(C=C1)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 2021.05.07 236.07970687 17 0 0 0 1 1 0 0 1 -1