5353574 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 6 6 7 8 8 9 9 9 10 11 11 12 7 10 5 20 5 6 9 19 7 8 11 10 13 14 15 16 12 12 17 18 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 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 2 5.4641 4.5981 3.732 4.5981 3.732 2.866 4.5981 2.866 4.5981 2.866 3.732 5.135 3.176 2.3291 2.556 2.3291 3.732 5.135 5.135 -0.405 -2.405 2.095 0.595 1.095 -0.405 -0.905 -0.905 1.095 -1.905 -1.905 -2.405 -0.595 1.6319 1.405 0.5581 -2.215 -3.025 0.785 2.405 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 280 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0633000000000000000000000000000000000000000200000000000000000000000001E001C080000080C8180040200020200008800A45240000000002002001828008800480000000000200400000000000801C20000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(hydroxyamino)-methyl-amino]-1,4-benzoquinone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(hydroxyamino)-methylamino]cyclohexa-2,5-diene-1,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(hydroxyamino)-methylamino]cyclohexa-2,5-diene-1,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(hydroxyamino)-methylamino]cyclohexa-2,5-diene-1,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[methyl-(oxidanylamino)amino]cyclohexa-2,5-diene-1,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(hydroxyamino)-methyl-amino]-p-benzoquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C7H8N2O3/c1-9(8-12)6-4-5(10)2-3-7(6)11/h2-4,8,12H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FGICTAQFCLUOBH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 168.05349212 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C7H8N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 168.15 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C1=CC(=O)C=CC1=O)NO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C1=CC(=O)C=CC1=O)NO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 69.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 168.05349212 12 0 0 0 0 0 0 0 1 -1