5025647 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 31 32 33 34 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 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 16 18 18 19 19 20 20 21 22 22 23 23 24 15 17 9 9 10 10 11 17 25 15 17 27 12 16 12 14 15 16 18 20 19 26 22 21 28 21 29 23 30 31 24 32 24 33 34 2 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 14 11 26 19 21 29 3 1 18 13 28 21 19 31 3 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 31 32 33 34 7.1962 8.9282 5.4641 4.5981 4.5981 5.4641 7.1962 8.0622 5.4641 4.5981 6.3301 6.3301 3.732 5.4641 7.1962 3.732 8.0622 4.5981 5.4641 2.866 4.5981 2.866 2 2 7.1962 4.9272 8.5991 5.135 6.001 2.866 4.0611 2.866 1.4631 1.4631 4.25 1.25 4.25 2.75 -4.25 -2.75 1.25 2.75 3.25 -3.25 1.75 2.75 -1.75 1.25 3.25 -2.75 1.75 -1.25 0.25 -1.25 -0.25 -3.25 -1.75 -2.75 0.63 1.56 3.06 -1.56 -0.06 -0.63 0.06 -3.87 -1.44 -3.06 8 8 8 8 8 8 8 8 1 8 1 8 8 8 7 7 8 8 11 12 13 13 14 16 18 20 22 23 11 17 15 17 12 15 16 20 19 22 21 23 24 24 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 655 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 3 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-[4-(2-nitrophenyl)buta-1,3-dienyl]-1H-pyrimidine-2,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-nitro-6-[4-(2-nitrophenyl)buta-1,3-dienyl]-1H-pyrimidine-2,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-nitro-6-[4-(2-nitrophenyl)buta-1,3-dienyl]-1<I>H</I>-pyrimidine-2,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-nitro-6-[4-(2-nitrophenyl)buta-1,3-dienyl]-1H-pyrimidine-2,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-nitro-6-[4-(2-nitrophenyl)buta-1,3-dienyl]-1H-pyrimidine-2,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-nitro-6-[4-(2-nitrophenyl)buta-1,3-dienyl]uracil InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H10N4O6/c19-13-12(18(23)24)10(15-14(20)16-13)7-3-1-5-9-6-2-4-8-11(9)17(21)22/h1-8H,(H2,15,16,19,20) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QTKKQWNHZJGELI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.06003405 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H10N4O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)C=CC=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=CC=CC2=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 2021.05.07 330.06003405 24 0 0 0 2 0 2 0 1 -1