11023554 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 1 1 1 -1 3 -1 4 -1 7 -1 8 -1 11 1 12 1 13 1 14 1 15 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 17 17 18 19 20 21 11 11 12 13 12 13 14 15 14 15 17 18 19 20 21 22 23 24 18 19 21 20 22 22 1 2 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 5.4641 3.732 2 7.1962 2.866 6.3301 6.3301 2.866 7.1962 2 4.5981 2.866 6.3301 6.3301 2.866 4.5981 4.5981 3.732 5.4641 5.4641 3.732 4.5981 4.0611 5.135 2.405 2.405 0.405 0.405 1.905 1.905 -2.095 -2.095 -0.595 -0.595 1.905 0.905 0.905 -1.095 -1.095 -2.095 0.905 0.405 0.405 -0.595 -0.595 -1.095 -2.405 -2.405 8 8 8 8 8 8 17 17 18 19 20 21 18 19 21 20 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 483 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 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 000003710063BC00000000000000000000000000000000000000300000000000000000010000000C0014000000080801100000C08050400081000440430082000020000020880000548A08602280D0D180200060808008C8071000000000008000040000200001000008000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,4,5,6-pentanitroaniline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,4,5,6-pentanitroaniline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,4,5,6-pentanitroaniline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,4,5,6-pentanitroaniline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,4,5,6-pentanitroaniline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2,3,4,5,6-pentanitrophenyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H2N6O10/c7-1-2(8(13)14)4(10(17)18)6(12(21)22)5(11(19)20)3(1)9(15)16/h7H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XJYDCCKHUXCATF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 317.98324028 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H2N6O10 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 318.11 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+](=O)[O-])[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+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 255 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 317.98324028 22 0 0 0 0 0 0 0 1 -1