54544550 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -1 5 1 1 2 3 3 3 4 4 4 5 6 6 6 7 8 9 10 10 11 12 12 12 5 5 7 18 19 8 20 21 9 7 10 12 8 9 11 11 13 14 15 16 17 1 2 1 1 1 1 1 1 1 2 1 1 1 2 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 21 6.8671 6.001 2.5369 4.269 6.001 3.403 3.403 4.269 5.135 4.269 5.135 2.5369 4.269 5.672 2.2269 2 2.8469 2 2.5369 4.8059 3.732 -0.155 1.345 0.345 1.345 0.345 -1.155 -0.155 0.345 -0.155 -1.655 -1.155 -1.655 -2.275 -1.465 -1.1181 -1.965 -2.1919 0.035 0.965 1.655 1.655 8 8 8 8 8 8 6 6 7 8 9 10 7 10 8 9 11 11 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 180 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 2 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 00000371C0633000000000000000000000000000000000000000300000000000000000010000001C00140000000C0881180032C08050400081022442430082000020020028880000748A08602280D1D180200060808008C8071080000E08000040040200201000008008040040000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-6-nitro-benzene-1,2-diamine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-6-nitrobenzene-1,2-diamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-6-nitrobenzene-1,2-diamine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-6-nitrobenzene-1,2-diamine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-6-nitro-benzene-1,2-diamine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2-amino-3-methyl-6-nitro-phenyl)amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H9N3O2/c1-4-2-3-5(10(11)12)7(9)6(4)8/h2-3H,8-9H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZFPNKDKUOOTQOL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 167.069476538 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C7H9N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 167.17 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(=C(C=C1)[N+](=O)[O-])N)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(=C(C=C1)[N+](=O)[O-])N)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 97.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 167.069476538 12 0 0 0 0 0 0 0 1 -1