71816424 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 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 5 -1 9 1 1 2 3 4 5 6 7 7 7 8 8 8 9 10 10 10 10 13 14 14 16 16 16 17 18 18 19 19 20 20 21 22 11 12 13 15 9 9 11 15 24 12 15 25 20 11 12 13 23 14 17 26 17 18 19 27 21 28 22 29 21 22 30 31 2 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 14 13 26 17 27 16 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 31 3.732 5.4641 2.866 7.1962 2 3.732 5.4641 6.3301 2.866 4.5981 4.5981 5.4641 3.732 3.732 6.3301 2.866 2.866 3.732 2 2.866 3.732 2 4.5981 5.4641 6.8671 4.269 2.3291 4.269 1.4631 4.269 1.4631 -3.69 -0.69 -2.19 -3.69 4.31 4.31 -3.69 -2.19 3.81 -2.19 -3.19 -1.69 -1.69 -0.69 -3.19 0.81 -0.19 1.31 1.31 2.81 2.31 2.31 -1.57 -4.31 -1.88 -0.38 -0.5 1 1 2.62 2.62 8 8 8 8 8 8 16 16 18 19 20 20 18 19 21 22 21 22 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 537 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07338000000000000000000000000000000000000003C4000000000000000010000001E00140000000D0C81980031C082D040008902A55253008200002002002888010064CA88203A88D19184200068952208C9871080000E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(E)-3-(4-nitrophenyl)prop-2-enoyl]hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(E)-3-(4-nitrophenyl)-1-oxoprop-2-enyl]-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(<I>E</I>)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(E)-3-(4-nitrophenyl)acryloyl]barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H9N3O6/c17-9(10-11(18)14-13(20)15-12(10)19)6-3-7-1-4-8(5-2-7)16(21)22/h1-6,10H,(H2,14,15,18,19,20)/b6-3+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ATQXWWMLHYOOKI-ZZXKWVIFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 303.04913502 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H9N3O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 303.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C=CC(=O)C2C(=O)NC(=O)NC2=O)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1/C=C/C(=O)C2C(=O)NC(=O)NC2=O)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 138 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 303.04913502 22 0 0 0 1 1 0 0 1 -1