3080704 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 34 35 36 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 3 -1 4 -1 9 -1 10 -1 13 1 14 1 15 1 16 1 1 1 2 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 18 18 19 20 21 21 22 22 23 24 25 25 26 26 27 28 29 17 29 18 30 13 14 13 14 29 30 15 16 15 16 19 20 21 22 19 25 20 26 23 24 23 27 24 28 31 32 27 33 28 34 35 36 30 1 1 1 1 1 1 2 2 2 2 1 1 2 2 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 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 33 34 35 36 8.9282 6.3301 11.5263 3.732 9.7942 5.4641 8.0622 7.1962 12.3923 2.866 13.2583 2 10.6603 4.5981 12.3923 2.866 9.7942 5.4641 10.6603 4.5981 11.5263 3.732 11.5263 3.732 9.7942 5.4641 10.6603 4.5981 8.0622 7.1962 12.0632 3.1951 9.2573 6.001 10.6603 4.5981 0.25 -0.25 1.75 -1.75 1.75 -1.75 -1.25 1.25 -2.75 2.75 -1.25 1.25 1.25 -1.25 -1.75 1.75 -0.25 0.25 0.25 -0.25 -1.25 1.25 -0.25 0.25 -1.25 1.25 -1.75 1.75 -0.25 0.25 0.06 -0.06 -1.56 1.56 -2.37 2.37 8 8 8 8 8 8 8 8 8 8 8 8 17 17 18 18 19 20 21 21 22 22 25 26 19 25 20 26 23 24 23 27 24 28 27 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 673 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 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 000003718073BC00000000000000000000000000000000000000306000000000000000014000001E0004000000080C81900030CE80104400890024D24B02820800202200288800476C8A0F262284F1DF833A20E4C0510AE807B040000000400000040010000080000008002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 bis(2,4-dinitrophenyl) oxalate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 oxalic acid bis(2,4-dinitrophenyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 bis(2,4-dinitrophenyl) oxalate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 bis(2,4-dinitrophenyl) oxalate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 bis(2,4-dinitrophenyl) ethanedioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 oxalic acid bis(2,4-dinitrophenyl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H6N4O12/c19-13(29-11-3-1-7(15(21)22)5-9(11)17(25)26)14(20)30-12-4-2-8(16(23)24)6-10(12)18(27)28/h1-6H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CBZOGAWUNMFXFQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 421.99822164 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H6N4O12 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 422.22 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])OC(=O)C(=O)OC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])OC(=O)C(=O)OC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 236 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 421.99822164 30 0 0 0 0 0 0 0 1 -1