54509643 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 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 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 6 6 7 8 9 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 15 16 17 18 13 31 7 7 8 8 12 29 30 16 17 10 11 12 19 13 14 15 20 21 22 23 16 17 24 25 26 27 18 18 28 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 9 10 11 12 19 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 2.866 2.866 2 6.3301 7.1962 5.4641 2.866 6.3301 4.5981 4.5981 3.732 5.4641 3.732 5.4641 3.732 3.732 5.4641 4.5981 4.5981 3.1215 3.52 5.6762 6.0747 6.001 4.352 3.732 3.112 4.5981 6.001 4.9272 2.3291 0.095 -2.905 -1.405 -2.905 -1.405 2.595 -1.905 -1.905 1.095 0.095 1.595 1.595 -0.405 -0.405 2.595 -1.405 -1.405 -1.905 1.715 1.7027 1.0124 1.0124 1.7027 -0.095 2.595 3.215 2.595 -2.525 2.905 2.905 -0.215 3 8 8 8 8 8 8 9 10 10 13 14 16 17 11 13 14 16 17 18 18 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 314 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0733800000000000000000000000000000000000000300000000000000000010000001E00140800000D0CC1980432C680504200810224424300820000202200208880056C8A0A262292D1D380700064D05108D807B0C0E00E80400040040810000080008008102000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[1-(aminomethyl)propyl]-4,6-dinitro-phenol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(1-aminobutan-2-yl)-4,6-dinitrophenol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(1-aminobutan-2-yl)-4,6-dinitrophenol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(1-aminobutan-2-yl)-4,6-dinitrophenol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(1-azanylbutan-2-yl)-4,6-dinitro-phenol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[1-(aminomethyl)propyl]-4,6-dinitro-phenol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H13N3O5/c1-2-6(5-11)8-3-7(12(15)16)4-9(10(8)14)13(17)18/h3-4,6,14H,2,5,11H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YIEQJYFEYOJJAB-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 255.08552052 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H13N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 255.23 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(CN)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(CN)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 138 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 255.08552052 18 1 0 1 0 0 0 0 1 -1