10234 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 37 38 39 40 41 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 -1 4 -1 7 1 8 1 1 1 2 3 4 5 6 7 8 9 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 17 18 19 20 20 21 21 22 22 22 23 23 23 13 19 7 7 8 8 19 16 17 10 11 12 24 13 14 15 25 26 27 28 29 16 17 30 31 32 33 18 18 34 20 21 35 22 23 36 37 38 39 40 41 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 9 10 11 12 24 3 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 37 38 39 40 41 5.4641 7.657 7.9577 4.5981 6.3301 6.7909 7.3149 5.4641 3.732 4.5981 2.866 3.732 5.4641 4.5981 2 6.3301 5.4641 6.3301 5.8061 5.1633 5.5054 4.8626 6.4902 4.269 2.4675 3.2646 4.352 3.732 3.112 4.0611 2.31 1.4631 1.69 6.8671 4.5527 5.3375 4.464 4.3876 6.5978 7.1007 6.3825 0.5443 -2.0691 -0.3633 -3.9557 -3.9557 1.6576 -1.1294 -3.4557 -0.4557 -0.9557 -0.9557 0.5443 -0.4557 -1.9557 -0.4557 -0.9557 -2.4557 -1.9557 1.484 2.25 3.1897 3.9557 3.3633 -0.1457 -1.4307 -1.4307 0.5443 1.1643 0.5443 -2.2657 0.0812 -0.1457 -0.9927 -2.2657 2.1423 4.3543 4.4307 3.5572 2.7528 3.471 3.9739 3 8 8 8 8 8 8 9 10 10 13 14 16 17 12 13 14 16 17 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 489 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 00000371E0733800000000000000000000000000000000000000300000000000000000010000001E00040000000D0C81980032CE80104400890224D24B00820800202200208800056CCA0E262284F1DB833A20E4C05108E907B0C0E00E80400040040810000080008008102000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2,4-dinitro-6-sec-butyl-phenyl) 3-methylbut-2-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-2-butenoic acid (2-butan-2-yl-4,6-dinitrophenyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-butan-2-yl-4,6-dinitro-phenyl) 3-methylbut-2-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methylbut-2-enoic acid (2,4-dinitro-6-sec-butyl-phenyl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H18N2O6/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3/h6-8,10H,5H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZRDUSMYWDRPZRM-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 322.11648630 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H18N2O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 322.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)C=C(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)C=C(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 118 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 322.11648630 23 1 0 1 0 0 0 0 1 -1