253619 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 8 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 1 1 3 -1 6 -1 10 1 11 1 1 2 3 4 5 6 7 8 8 8 9 9 9 10 11 12 12 12 12 13 13 13 14 14 15 15 18 18 19 19 21 22 22 23 16 17 10 10 20 11 11 16 20 30 17 20 31 15 21 13 14 15 24 16 17 25 18 19 26 27 21 28 22 29 23 23 32 33 2 2 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 12 13 14 15 24 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 2 5.4641 2 3.732 3.732 8.0622 7.1962 2.866 4.5981 2.866 7.1962 3.732 3.732 4.5981 2.866 2.866 4.5981 5.4641 4.5981 3.732 6.3301 5.4641 6.3301 3.732 4.269 2.2554 2.654 5.4641 4.0611 2.3291 5.135 5.4641 6.8671 0 -0 3 3 -3 1.5 0 -1.5 -1.5 2.5 1 1 -0 1.5 1.5 -0.5 -0.5 1 2.5 -2 1.5 3 2.5 1.62 0.31 1.6077 0.9174 0.38 2.81 -1.81 -1.81 3.62 2.81 3 8 8 8 8 8 8 12 14 14 18 19 21 22 15 18 19 21 22 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 533 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 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 00000371C073B8000000000000000000000000000000000000003C4000000000000000010000001E00140000000D08C1980431C082D0400089022552530082000020020028880100648A88203A88D19184200068952208C8071C88C08E80000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[2-nitro-1-(3-nitrophenyl)ethyl]hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[2-nitro-1-(3-nitrophenyl)ethyl]-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[2-nitro-1-(3-nitrophenyl)ethyl]-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[2-nitro-1-(3-nitrophenyl)ethyl]-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[2-nitro-1-(3-nitrophenyl)ethyl]-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[2-nitro-1-(3-nitrophenyl)ethyl]barbituric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H10N4O7/c17-10-9(11(18)14-12(19)13-10)8(5-15(20)21)6-2-1-3-7(4-6)16(22)23/h1-4,8-9H,5H2,(H2,13,14,17,18,19) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VAMOUEXYCBEDBP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 322.05494867 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H10N4O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 322.23 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC(=C1)[N+](=O)[O-])C(C[N+](=O)[O-])C2C(=O)NC(=O)NC2=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC(=C1)[N+](=O)[O-])C(C[N+](=O)[O-])C2C(=O)NC(=O)NC2=O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 167 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 322.05494867 23 1 0 1 0 0 0 0 1 -1