40818 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 8 8 8 8 7 7 6 6 1 1 1 1 3 -1 4 -1 7 1 8 1 1 1 2 2 3 4 5 6 9 9 9 10 10 7 9 8 10 7 8 7 8 10 11 12 13 14 1 1 1 1 1 1 2 2 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 3.732 6.3301 2 8.0622 2.866 7.1962 2.866 7.1962 4.5981 5.4641 4.1996 4.9966 5.8626 5.0656 0.25 -0.25 0.25 -0.25 -1.25 1.25 -0.25 0.25 -0.25 0.25 -0.7249 -0.7249 0.7249 0.7249 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 107 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180433800000000000000000000000000000000000000000000000000000000000000001A00040000000000A080020000000040000100000001000000000000000000000000000100000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-nitrooxyethyl nitrate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 nitric acid 2-nitrooxyethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-nitrooxyethyl nitrate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-nitrooxyethyl nitrate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-nitrooxyethyl nitrate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 nitric acid 2-nitrooxyethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C2H4N2O6/c5-3(6)9-1-2-10-4(7)8/h1-2H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UQXKXGWGFRWILX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 152.00693585 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C2H4N2O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 152.06 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CO[N+](=O)[O-])O[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CO[N+](=O)[O-])O[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 110 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 152.00693585 10 0 0 0 0 0 0 0 1 1