65712867 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 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 3 -1 7 1 1 2 3 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 13 13 14 14 14 16 17 17 18 12 15 7 7 8 15 19 12 15 25 16 9 10 11 13 12 14 16 20 17 21 22 23 24 18 18 26 27 2 2 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 2 1 1 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 7.1962 8.9282 2 2.866 7.1962 8.0622 2.866 6.3301 5.4641 6.3301 4.5981 7.1962 5.4641 5.4641 8.0622 3.732 4.5981 3.732 7.1962 4.5981 6.001 5.7741 4.9272 5.1541 8.5991 4.5981 3.1951 2.25 -0.75 -0.75 0.75 -0.75 0.75 -0.25 -0.25 -0.75 0.75 -0.25 1.25 -1.75 1.25 -0.25 -0.75 -2.25 -1.75 -1.37 0.37 -2.06 1.7869 1.56 0.7131 1.06 -2.87 -2.06 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 8 9 9 10 11 13 16 17 8 15 12 15 10 11 13 12 16 17 18 18 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 438 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 2 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 00000371C0733800000000000000000000000000000000000000304000000000000000010000001E00140000000C0881980033C082D040008902255253008200002002002888010064CA88202280919184200868852208C9471080000E00000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-methyl-6-(3-nitrophenyl)-1H-pyrimidine-2,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-methyl-6-(3-nitrophenyl)-1H-pyrimidine-2,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-methyl-6-(3-nitrophenyl)-1<I>H</I>-pyrimidine-2,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-methyl-6-(3-nitrophenyl)-1H-pyrimidine-2,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-methyl-6-(3-nitrophenyl)-1H-pyrimidine-2,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-methyl-6-(3-nitrophenyl)uracil InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H9N3O4/c1-6-9(12-11(16)13-10(6)15)7-3-2-4-8(5-7)14(17)18/h2-5H,1H3,(H2,12,13,15,16) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DUBXOQNKQDNHHT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 247.05930578 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H9N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 247.21 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(NC(=O)NC1=O)C2=CC(=CC=C2)[N+](=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(NC(=O)NC1=O)C2=CC(=CC=C2)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 247.05930578 18 0 0 0 0 0 0 0 1 -1