57917232 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 2 -1 4 1 5 1 13 -1 1 1 2 3 4 5 5 6 6 6 7 8 9 9 10 11 12 12 12 7 19 4 4 8 10 13 7 9 12 8 11 10 14 11 15 16 17 18 1 1 1 2 1 1 3 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 2.5369 5.135 3.403 4.269 6.001 3.403 3.403 4.269 4.269 5.135 5.135 2.5369 6.8671 4.269 5.672 2.2269 2 2.8469 2 0.5 2 2 1.5 -1.5 -1 0 0.5 -1.5 -1 0 -1.5 -2 -2.12 0.31 -0.9631 -1.81 -2.0369 0.19 8 8 8 8 8 8 6 6 7 8 9 10 7 9 8 11 10 11 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 252 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 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 0000037180733000000000000000000000000000000000000000300000000000000000010000001E00040800000C0C81980032C682104200910224424300820000202200208800056C8A0A262292D1D380700064C05108D807B0C0200E00400040040810000080008008102000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-isocyano-2-methyl-6-nitro-phenol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-isocyano-2-methyl-6-nitrophenol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-isocyano-2-methyl-6-nitrophenol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-isocyano-2-methyl-6-nitrophenol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-isocyano-2-methyl-6-nitro-phenol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-isocyano-2-methyl-6-nitro-phenol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H6N2O3/c1-5-3-6(9-2)4-7(8(5)11)10(12)13/h3-4,11H,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CMKNMFLRURHMGL-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 2021.05.07 178.03784206 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H6N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 178.14 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+]#[C-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+]#[C-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 70.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 178.03784206 13 0 0 0 0 0 0 0 1 -1