53440002 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 -1 4 1 1 1 2 3 4 5 5 5 6 6 6 7 8 9 9 10 11 12 12 12 7 20 4 4 8 10 18 19 7 9 12 8 11 10 13 11 14 15 16 17 1 1 1 2 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 2.5369 5.135 3.403 4.269 6.001 3.403 3.403 4.269 4.269 5.135 5.135 2.5369 4.269 5.672 2.2269 2 2.8469 6.001 6.538 2 0.56 2.06 2.06 1.56 -1.44 -0.94 0.06 0.56 -1.44 -0.94 0.06 -1.44 -2.06 0.37 -0.9031 -1.75 -1.9769 -2.06 -1.13 0.25 8 8 8 8 8 8 6 6 7 8 9 10 7 9 8 11 10 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 180 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0633000000000000000000000000000000000000000300000000000000000010000001E00140800000C0C81980032C680504200810224424300820000202200208800056C8A0A262292D1D380700064D05108D807B0C0200E00400040040810000080008008102000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-2-methyl-6-nitro-phenol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-2-methyl-6-nitrophenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-2-methyl-6-nitrophenol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-2-methyl-6-nitrophenol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-azanyl-2-methyl-6-nitro-phenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-2-methyl-6-nitro-phenol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H8N2O3/c1-4-2-5(8)3-6(7(4)10)9(11)12/h2-3,10H,8H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UDLIJCWLNMTQCF-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 168.05349212 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H8N2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 168.15 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC(=C1O)[N+](=O)[O-])N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC(=C1O)[N+](=O)[O-])N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 92.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 168.05349212 12 0 0 0 0 0 0 0 1 18