5758421 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 30 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 3 -1 5 -1 9 1 10 1 1 2 3 4 5 6 7 7 7 8 8 8 9 10 11 11 12 13 13 14 14 14 15 18 18 19 19 20 20 21 22 16 17 9 9 10 10 11 17 24 16 17 26 12 20 12 13 16 15 23 15 18 19 25 21 27 22 28 21 22 29 30 2 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 13 11 23 15 25 14 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 30 8.0622 9.7942 6.3301 5.4641 2.866 2 8.0622 8.9282 6.3301 2.866 7.1962 7.1962 6.3301 5.4641 6.3301 8.0622 8.9282 5.4641 4.5981 3.732 4.5981 3.732 5.7932 8.0622 6.8671 9.4651 6.001 4.5981 4.5981 3.1951 3.5 0.5 3.5 2 -3.5 -2 0.5 2 2.5 -2.5 1 2 0.5 -1 -0.5 2.5 1 -2 -0.5 -2 -2.5 -1 0.81 -0.12 -0.81 2.31 -2.31 0.12 -3.12 -0.69 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 11 12 14 14 18 19 20 20 11 17 16 17 12 16 18 19 21 22 21 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 577 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073B800000000000000000000000000000000000000304000000000000000010000001E00140000000C0881980031C082D040008902255253008200002002002888008064CA88602280919190200068952208C9471080000E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-nitro-6-[(E)-2-(4-nitrophenyl)vinyl]-1H-pyrimidine-2,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-nitro-6-[(E)-2-(4-nitrophenyl)ethenyl]-1H-pyrimidine-2,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-nitro-6-[(<I>E</I>)-2-(4-nitrophenyl)ethenyl]-1<I>H</I>-pyrimidine-2,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-nitro-6-[(E)-2-(4-nitrophenyl)ethenyl]-1H-pyrimidine-2,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-nitro-6-[(E)-2-(4-nitrophenyl)ethenyl]-1H-pyrimidine-2,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-nitro-6-[(E)-2-(4-nitrophenyl)vinyl]uracil InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H8N4O6/c17-11-10(16(21)22)9(13-12(18)14-11)6-3-7-1-4-8(5-2-7)15(19)20/h1-6H,(H2,13,14,17,18)/b6-3+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CEVUCNMQOBOZIN-ZZXKWVIFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 304.04438399 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H8N4O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 304.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C=CC2=C(C(=O)NC(=O)N2)[N+](=O)[O-])[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1/C=C/C2=C(C(=O)NC(=O)N2)[N+](=O)[O-])[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 150 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 304.04438399 22 0 0 0 1 1 0 0 1 -1