58489272 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -1 3 1 4 1 1 2 3 3 3 3 4 5 5 6 7 7 7 8 9 9 10 11 11 11 4 4 5 15 16 17 6 6 9 8 8 10 11 12 10 13 14 18 19 20 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 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 18 19 20 2 2.866 4.5981 2.866 4.5981 3.732 4.5981 3.732 5.4641 5.4641 4.5981 3.1951 6.001 6.001 4.5981 5.2181 3.9781 3.9781 4.5981 5.2181 0.19 1.69 1.69 0.69 0.69 0.19 -1.31 -0.81 0.19 -0.81 -2.31 -1.12 0.5 -1.12 2.31 1.69 1.69 -2.31 -2.93 -2.31 8 8 8 8 8 8 5 5 6 7 7 9 6 9 8 8 10 10 1 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 155 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 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 00000371C0633000000000000000000000000000000000000000300000000000000000010000001C00140000000C0881180032C08050400081022442430082000020020028880000748A08602280919180200060908008C8071080000E08000040000000201000008000000040000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-methyl-2-nitro-phenyl)ammonium IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-methyl-2-nitrophenyl)ammonium IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-methyl-2-nitrophenyl)azanium IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-methyl-2-nitrophenyl)azanium IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-methyl-2-nitro-phenyl)azanium IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-methyl-2-nitro-phenyl)ammonium InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H8N2O2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3/p+1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DLURHXYXQYMPLT-UHFFFAOYSA-O Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 153.066402534 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C7H9N2O2+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 153.16 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C(C=C1)[NH3+])[N+](=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C(C=C1)[NH3+])[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 73.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 153.066402534 11 0 0 0 0 0 0 0 1 -1