7441 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -1 4 1 1 2 3 3 3 4 5 5 5 6 7 7 8 9 9 10 11 11 11 4 4 6 18 19 8 6 7 11 9 8 12 10 10 13 14 15 16 17 1 2 1 1 1 1 2 1 1 1 2 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 4.5981 2.866 3.732 3.732 2.866 3.732 2.866 3.732 4.5981 4.5981 2 2.3291 5.135 5.135 2.31 1.4631 1.69 4.269 3.1951 -2.405 -2.405 2.095 -1.905 0.595 1.095 -0.405 -0.905 0.595 -0.405 1.095 -0.715 0.905 -0.715 1.6319 1.405 0.5581 2.405 2.405 8 8 8 8 8 8 5 5 6 7 8 9 6 7 9 8 10 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 155 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371C0633000000000000000000000000000000000000000300000000000000000010000001C00140000000C0881180032C08050400081022442430082000020020028880000648A08202280919180200060900008C8071080000E00008040000200000001008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-4-nitro-aniline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-4-nitroaniline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-4-nitroaniline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-4-nitroaniline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-4-nitro-aniline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-methyl-4-nitro-phenyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H8N2O2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-4H,8H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XTTIQGSLJBWVIV-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 152.058577502 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H8N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 152.15 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=CC(=C1)[N+](=O)[O-])N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=CC(=C1)[N+](=O)[O-])N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 71.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 152.058577502 11 0 0 0 0 0 0 0 1 -1