16682085 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 3 -1 7 1 8 1 1 2 3 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 18 6 7 8 8 9 30 10 11 10 12 17 28 29 13 14 12 15 16 19 20 21 22 23 24 17 25 18 26 18 27 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 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 22 23 24 25 26 27 28 29 30 4.721 4.721 0 0.866 2.7193 4.4103 4.4103 0.866 3.5853 4.9939 3.4641 3.4641 5.803 5.803 2.5981 2.5981 1.732 1.732 5.4385 6.3045 6.1674 6.1674 6.3045 5.4385 2.5981 2.5981 1.1951 4.1222 3.5853 2.1823 6.6279 3.1174 5.3726 6.8726 0 5.6774 4.0679 5.8726 0.5 4.8726 5.3726 4.3726 4.2848 5.4604 5.8726 3.8726 5.3726 4.3726 3.7832 3.9204 4.7864 4.9588 5.8248 5.962 6.4926 3.2526 4.0626 0.19 1.12 0.31 8 8 8 8 8 8 11 11 12 15 16 17 12 15 16 17 18 18 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 340 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073B800000000000000000000000000000160000000300000000000000058010000001C0014080000080881100033C08210400081002442430082000021020028880000748A886022C0D1D1942008688082C8C8271000000000008000040000200001000008000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,2-dimethyl-5-nitro-3-oxido-benzimidazol-1-ium 1-oxide;hydroxylamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,2-dimethyl-5-nitro-3-oxidobenzimidazol-1-ium 1-oxide;hydroxylamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,2-dimethyl-5-nitro-3-oxidobenzimidazol-1-ium 1-oxide;hydroxylamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,2-dimethyl-5-nitro-3-oxidobenzimidazol-1-ium 1-oxide;hydroxylamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 azinous acid;2,2-dimethyl-5-nitro-3-oxidanidyl-benzimidazol-1-ium 1-oxide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,2-dimethyl-5-nitro-3-oxido-benzimidazol-1-ium 1-oxide;hydroxylamine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C9H9N3O4.H3NO/c1-9(2)10(13)7-4-3-6(12(15)16)5-8(7)11(9)14;1-2/h3-5H,1-2H3;2H,1H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HUDAANOLZQAPKV-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 256.08076950 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C9H12N4O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 256.22 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(N(C2=C([N+]1=O)C=CC(=C2)[N+](=O)[O-])[O-])C.NO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(N(C2=C([N+]1=O)C=CC(=C2)[N+](=O)[O-])[O-])C.NO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 138 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 256.08076950 18 0 0 0 0 0 0 0 2 -1