2450 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 8 8 8 8 7 6 6 6 1 1 1 1 1 1 4 -1 6 1 1 2 2 3 3 4 5 6 7 7 8 8 9 9 7 8 14 9 15 6 6 7 8 9 10 11 12 13 1 1 1 1 1 1 2 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 4.769 2.5369 2.769 6.001 5.135 5.135 4.269 3.403 3.769 3.0044 3.8015 4.3516 3.6613 2 2.459 -1.183 -0.317 0.549 -0.317 1.183 0.183 -0.317 -0.817 0.549 -1.2919 -1.2919 0.7611 1.1596 -0.627 1.086 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 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180423800001000000000000000000000000000000000000000000000000000000000001E00440800018808A180020000001042000100000003000000000000002000000000000210000000000040000100000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-bromo-2-nitro-propane-1,3-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-bromo-2-nitropropane-1,3-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-bromo-2-nitropropane-1,3-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-bromo-2-nitropropane-1,3-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-bromanyl-2-nitro-propane-1,3-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-bromo-2-nitro-propane-1,3-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LVDKZNITIUWNER-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 2021.10.14 198.94802 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C3H6BrNO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 199.99 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(CO)([N+](=O)[O-])Br)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(CO)([N+](=O)[O-])Br)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 86.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 198.94802 9 0 0 0 0 0 0 0 1 -1