12068 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 -1 2 -1 5 1 6 1 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 11 12 13 5 6 5 6 8 9 10 17 18 11 12 11 13 12 13 14 15 16 1 1 2 2 1 1 1 1 1 2 1 1 2 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 5.4641 2.866 3.732 2 4.5981 2.866 6.3301 4.5981 3.732 5.4641 3.732 5.4641 4.5981 3.1951 6.001 4.5981 6.3301 6.8671 2.25 -2.25 2.25 -0.75 1.75 -1.25 -1.25 0.75 -0.75 -0.75 0.25 0.25 -1.25 0.56 0.56 -1.87 -1.87 -0.94 8 8 8 8 8 8 8 8 9 9 10 10 11 12 11 13 12 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 199 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 0000037180633800000000000000000000000000000000000000300000000000000000010000001C0014000000080881100030C08050400081002442430082000020020020880000648A08202280D1D180200060900008C8071000000000000000040000000000000008000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-dinitroaniline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-dinitroaniline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-dinitroaniline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-dinitroaniline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-dinitroaniline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3,5-dinitrophenyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MPBZUKLDHPOCLS-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 183.02800565 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H5N3O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 183.12 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 118 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 183.02800565 13 0 0 0 0 0 0 0 1 1