5848286 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 13 14 14 15 16 19 19 20 20 21 21 22 17 18 9 9 10 10 11 18 25 17 18 26 12 16 12 14 17 15 16 19 15 23 24 20 21 27 22 28 22 29 30 2 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 14 11 23 15 24 13 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 6.3301 8.0622 4.5981 3.732 4.5981 5.4641 6.3301 7.1962 4.5981 4.5981 5.4641 5.4641 3.732 4.5981 4.5981 3.732 6.3301 7.1962 2.866 2.866 2 2 4.0611 5.135 6.3301 7.7331 2.866 2.866 1.4631 1.4631 3.5 0.5 3.5 2 -3.5 -2 0.5 2 2.5 -2.5 1 2 -1 0.5 -0.5 -2 2.5 1 -0.5 -2.5 -1 -2 0.81 -0.81 -0.12 2.31 0.12 -3.12 -0.69 -2.31 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 11 12 13 13 16 19 20 21 11 18 17 18 12 17 16 19 20 21 22 22 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 585 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 00000371C073B800000000000000000000000000000000000000304000000000000000010000001E00140000000C0881980031C082D040008902255253008200002002002888008064CA88602280919190200068952208C9471080000E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-nitro-6-[(E)-2-(2-nitrophenyl)vinyl]-1H-pyrimidine-2,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-nitro-6-[(E)-2-(2-nitrophenyl)ethenyl]-1H-pyrimidine-2,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-nitro-6-[(<I>E</I>)-2-(2-nitrophenyl)ethenyl]-1<I>H</I>-pyrimidine-2,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-nitro-6-[(E)-2-(2-nitrophenyl)ethenyl]-1H-pyrimidine-2,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-nitro-6-[(E)-2-(2-nitrophenyl)ethenyl]-1H-pyrimidine-2,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-nitro-6-[(E)-2-(2-nitrophenyl)vinyl]uracil InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H8N4O6/c17-11-10(16(21)22)8(13-12(18)14-11)6-5-7-3-1-2-4-9(7)15(19)20/h1-6H,(H2,13,14,17,18)/b6-5+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GYPFQPJIWFHBNP-AATRIKPKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.04438399 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H8N4O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.21 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)C=CC2=C(C(=O)NC(=O)N2)[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/C2=C(C(=O)NC(=O)N2)[N+](=O)[O-])[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 150 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.04438399 22 0 0 0 1 1 0 0 1 -1