61614560 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 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 14 14 14 15 16 16 16 5 5 6 6 9 15 10 11 13 9 12 14 10 17 12 18 19 15 20 21 22 23 16 24 25 26 1 2 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 13 7 20 15 16 6 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 2 2.866 6.3301 4.5981 2.866 5.4641 4.5981 4.5981 3.732 3.732 5.4641 5.4641 4.5981 4.5981 5.4641 6.3301 3.1951 6.001 6.001 4.0611 3.9781 4.5981 5.2181 6.0201 6.8671 6.6401 -1.5 -3 3 3 -2 2.5 0 -2 -1.5 -0.5 -0.5 -1.5 1 -3 1.5 1 -0.19 -0.19 -1.81 1.31 -3 -3.62 -3 0.4631 0.69 1.5369 8 8 8 8 8 8 7 7 8 8 9 11 10 11 9 12 10 12 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 316 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 1 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-nitroprop-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-nitroprop-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-nitroprop-1-enyl]benzene IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-methyl-2-nitro-4-[(E)-2-nitroprop-1-enyl]benzene IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-methyl-2-nitro-4-[(E)-2-nitroprop-1-enyl]benzene IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-methyl-2-nitro-4-[(E)-2-nitroprop-1-enyl]benzene InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H10N2O4/c1-7-3-4-9(5-8(2)11(13)14)6-10(7)12(15)16/h3-6H,1-2H3/b8-5+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZEXUHICIZHQZCZ-VMPITWQZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 222.06405680 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H10N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 222.20 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=C(C=C1)C=C(C)[N+](=O)[O-])[N+](=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=C(C=C1)/C=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 2021.05.07 222.06405680 16 0 0 0 1 1 0 0 1 -1