57379215 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 11 2 1 -1 3 1 1 2 3 4 4 4 5 5 6 7 7 8 8 9 10 10 10 3 3 6 5 7 10 6 11 8 9 12 9 13 14 15 16 17 1 2 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 4.5981 2.866 3.732 2.866 2.866 3.732 3.732 4.5981 4.5981 2 2.3291 3.732 5.135 5.135 1.69 1.4631 2.31 1.75 1.75 1.25 -1.25 -0.25 0.25 -1.75 -0.25 -1.25 -1.75 0.06 -2.37 0.06 -1.56 -1.2131 -2.06 -2.2869 8 8 8 8 8 8 4 4 5 6 7 8 5 7 6 8 9 9 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 130 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 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 0000037180623000000000000000000000000000000000000000300000000000000000010000001C00040000000C0881180032C08010400081022442430082000020020028880000648A08202280919180200060800008C8071080000E00000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-deuterio-1-methyl-3-nitro-benzene IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-deuterio-1-methyl-3-nitrobenzene IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-deuterio-1-methyl-3-nitrobenzene IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-deuterio-1-methyl-3-nitrobenzene IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-deuterio-1-methyl-3-nitro-benzene IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-deuterio-1-methyl-3-nitro-benzene InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3/i5D InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QZYHIOPPLUPUJF-UICOGKGYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 138.053955212 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C7H7NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 138.14 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=CC=C1)[N+](=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [2H]C1=C(C=CC=C1[N+](=O)[O-])C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 45.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 138.053955212 10 0 0 0 0 0 0 1 1 -1