254349 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 8 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 1 1 3 -1 5 -1 8 1 9 1 1 1 2 2 3 4 5 6 7 7 7 8 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 17 17 18 19 20 20 20 12 13 15 35 8 8 9 9 10 11 29 16 18 12 21 22 13 23 24 25 26 27 28 15 17 20 16 19 18 30 19 31 32 33 34 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 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 2.4335 0.5369 3.135 1.403 4.001 4.8671 2.4335 2.269 4.001 3.2996 1.5675 3.2996 1.5675 1.403 1.403 2.269 2.269 3.135 3.135 0.5369 3.5116 3.9101 0.9569 1.3554 3.9101 3.5116 1.3554 0.9569 2.4335 2.269 3.672 0.2269 0 0.8469 0 9.12 3 4.5 4.5 0 1.5 7.12 4 1 7.62 7.62 8.62 8.62 1.5 2.5 3 1 1.5 2.5 1 7.0374 7.7277 7.7277 7.0374 8.5123 9.2026 9.2026 8.5123 6.5 0.38 2.81 1.5369 0.69 0.4631 2.69 8 8 8 8 8 8 14 14 15 16 17 18 15 17 16 19 18 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 280 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07338000000000000000000000000000000000000003C4000000000000000010000001E00140800000C0CE1980632C682D046008102244243008200002022002088800D6C8A0A262292D1D383700064D05198D807B0C0200E00400040040810000080008008102000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-4,6-dinitro-phenol;morpholine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-4,6-dinitrophenol;morpholine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-4,6-dinitrophenol;morpholine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-4,6-dinitrophenol;morpholine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-4,6-dinitro-phenol;morpholine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-4,6-dinitro-phenol;morpholine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H6N2O5.C4H9NO/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14;1-3-6-4-2-5-1/h2-3,10H,1H3;5H,1-4H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SHEKSEUTQGXGIA-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 285.09608521 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H15N3O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 285.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-].C1COCCN1 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-].C1COCCN1 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 133 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 285.09608521 20 0 0 0 0 0 0 0 2 -1