61198 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 8 8 8 7 7 6 6 6 6 1 1 1 1 1 1 1 1 4 -1 5 -1 8 1 9 1 1 1 2 2 3 3 4 5 6 7 10 10 10 11 11 11 12 12 13 13 10 11 8 12 9 13 8 9 8 9 12 14 15 13 16 17 18 19 20 21 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 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 6.3301 8.9282 3.732 10.6603 2 9.7942 2.866 9.7942 2.866 7.1962 5.4641 8.0622 4.5981 7.5947 6.7976 5.8626 5.0656 7.6636 8.4607 4.1996 4.9966 0.25 0.75 0.75 0.75 0.75 -0.75 -0.75 0.25 0.25 0.75 0.75 0.25 0.25 1.225 1.225 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 143 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0633800000000000000000000000000000000000000000000000000000000000000001A00040000000000A080020000000044000100000001000000000000000000000000000100000000000200000000000200000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-nitrooxyethoxy)ethyl nitrate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 nitric acid 2-(2-nitrooxyethoxy)ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-nitrooxyethoxy)ethyl nitrate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-nitrooxyethoxy)ethyl nitrate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-nitrooxyethoxy)ethyl nitrate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 nitric acid 2-(2-nitrooxyethoxy)ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H8N2O7/c7-5(8)12-3-1-11-2-4-13-6(9)10/h1-4H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LYAGTVMJGHTIDH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 196.03315060 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H8N2O7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 196.12 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CO[N+](=O)[O-])OCCO[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CO[N+](=O)[O-])OCCO[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 119 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 196.03315060 13 0 0 0 0 0 0 0 1 -1