38353904 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 8 9 9 10 11 11 11 12 12 14 14 14 7 8 13 23 13 7 8 9 7 10 11 10 12 13 15 16 17 18 14 19 20 21 22 2 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 9 5 13 12 14 19 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 5.5202 2 2.894 2.028 3.7601 4.2601 4.5691 2.9511 3.7601 3.2601 4.8479 4.6261 2.894 5.4921 2.8956 5.3494 5.2123 4.3463 4.6261 5.8021 6.0291 5.1821 2.3571 0.5098 0.5098 -2.2689 -0.7689 0.2311 1.7699 0.8189 0.8189 -0.7689 1.7699 2.5789 -1.2689 -1.2689 -0.7689 2.2715 2.2145 3.0805 2.9434 -1.8889 -1.3059 -0.4589 -0.232 -2.5789 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 378 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0723800000000000000000000000000000100000000000000000000000000000000001E00000800000C08818000020803000200880225D258008000000002000008018000400204000001200410000004209011800000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-2-(3-methyl-2,5-dioxo-pyrrol-1-yl)but-2-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-2-(3-methyl-2,5-dioxo-1-pyrrolyl)-2-butenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>Z</I>)-2-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-2-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-2-[3-methyl-2,5-bis(oxidanylidene)pyrrol-1-yl]but-2-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-2-citraconimidobut-2-enoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H9NO4/c1-3-6(9(13)14)10-7(11)4-5(2)8(10)12/h3-4H,1-2H3,(H,13,14)/b6-3- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NFDKQFGUQFNACT-UTCJRWHESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 195.05315777 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H9NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 195.17 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC=C(C(=O)O)N1C(=O)C=C(C1=O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C/C=C(/C(=O)O)\N1C(=O)C=C(C1=O)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 74.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 195.05315777 14 0 0 0 1 1 0 0 1 -1