6446788 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 8 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 1 1 1 1 4 -1 8 1 1 1 2 3 4 5 6 6 6 7 7 8 9 10 11 11 12 12 12 13 13 14 15 17 17 17 18 18 18 19 19 19 16 17 15 16 8 8 9 10 12 9 14 10 11 14 13 20 21 22 23 15 16 24 18 19 25 26 27 28 29 30 31 32 1 1 2 2 1 2 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 9 20 13 15 16 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 28 29 30 31 32 8.7006 5.8475 8.1654 2 2.5352 4.5032 5.0032 2.7431 5.3122 3.6942 6.2633 4.5032 7.0064 4.0032 6.7985 7.9575 9.6517 7.5417 10.3948 6.3922 3.8832 4.5032 5.1232 3.6388 9.3606 10.1403 7.9565 8.0024 7.1268 10.8097 10.8556 9.98 0.5104 1.4375 -1.1368 0.1503 -1.497 -0.7976 0.7413 -0.5188 -0.2098 -0.2098 -0.5188 -1.7976 0.1503 0.7413 1.1285 -0.1587 0.2014 1.7976 0.8705 -1.1253 -1.7976 -2.4176 -1.7976 1.2428 -0.346 -0.1803 1.3368 2.2124 2.2583 0.4098 1.2854 1.3313 8 8 8 8 8 6 6 7 7 10 9 10 9 14 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 415 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0733800000000000000000000000000000160000000000000000000000000018000001E00040000000C04E183062FB8171C5400A902B2F76F0080802D3112A021480118305A804C140828001210000C20828821A20000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (2E)-2-[(1-methyl-5-nitro-imidazol-2-yl)methylene]-3-oxo-butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E)-2-[(1-methyl-5-nitro-2-imidazolyl)methylidene]-3-oxobutanoic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (2<I>E</I>)-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3-oxobutanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (2E)-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3-oxobutanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (2E)-2-[(1-methyl-5-nitro-imidazol-2-yl)methylidene]-3-oxidanylidene-butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-acetyl-3-(1-methyl-5-nitro-imidazol-2-yl)acrylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H13N3O5/c1-4-19-11(16)8(7(2)15)5-9-12-6-10(13(9)3)14(17)18/h5-6H,4H2,1-3H3/b8-5+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GCHKUUOPYMFGEY-VMPITWQZSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 267.08552052 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H13N3O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 267.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C(=CC1=NC=C(N1C)[N+](=O)[O-])C(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)/C(=C/C1=NC=C(N1C)[N+](=O)[O-])/C(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 107 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 267.08552052 19 0 0 0 1 1 0 0 1 -1