44162958 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 35 8 8 8 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 1 2 3 4 5 5 5 6 6 7 7 7 9 9 9 10 10 11 11 14 14 15 15 16 16 17 17 18 18 20 20 19 8 12 13 8 9 12 12 13 8 10 13 16 21 22 11 23 14 15 17 24 18 25 20 26 19 27 19 28 29 30 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 7 8 13 10 23 11 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 2.866 2.866 6.3301 4.5981 4.5981 5.4641 3.732 3.732 4.5981 2.866 2.866 5.4641 4.5981 2 3.732 5.4641 2 3.732 2.866 5.4641 3.9875 4.386 2.3291 1.4631 4.269 6.001 1.4631 4.269 4.9272 6.001 4.25 -1.75 -1.75 1.25 -1.75 -0.25 -0.25 -1.25 -2.75 0.25 1.25 -1.25 0.25 1.75 1.75 -3.25 2.75 2.75 3.25 -4.25 -2.6423 -3.3326 -0.06 1.44 1.44 -2.94 3.06 3.06 -4.56 -4.56 8 8 8 8 8 8 11 11 14 15 17 18 14 15 17 18 19 19 -1 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 491 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 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 00000371C0733000001000000000000000000000000000000000304000000000000000010000001E0040000001AC00C19804310083000000A802215234008200012000040988010800E808202A885910842000208600888B970080000E02000000000000000400000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (5E)-1-allyl-5-[(4-bromophenyl)methylene]-4,6-dioxo-pyrimidin-2-olate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (5E)-5-[(4-bromophenyl)methylidene]-4,6-dioxo-1-prop-2-enyl-2-pyrimidinolate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (5<I>E</I>)-5-[(4-bromophenyl)methylidene]-4,6-dioxo-1-prop-2-enylpyrimidin-2-olate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (5E)-5-[(4-bromophenyl)methylidene]-4,6-dioxo-1-prop-2-enylpyrimidin-2-olate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (5E)-5-[(4-bromophenyl)methylidene]-4,6-bis(oxidanylidene)-1-prop-2-enyl-pyrimidin-2-olate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5E)-1-allyl-5-(4-bromobenzylidene)-4,6-diketo-pyrimidin-2-olate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H11BrN2O3/c1-2-7-17-13(19)11(12(18)16-14(17)20)8-9-3-5-10(15)6-4-9/h2-6,8H,1,7H2,(H,16,18,20)/p-1/b11-8+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SBRZBPFNXZZMFR-DHZHZOJOSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 332.98748 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H10BrN2O3- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.14 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCN1C(=O)C(=CC2=CC=C(C=C2)Br)C(=O)N=C1[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCN1C(=O)/C(=C/C2=CC=C(C=C2)Br)/C(=O)N=C1[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 72.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 332.98748 20 0 0 0 1 1 0 0 1 -1