54694101 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 3 -1 6 1 1 1 2 3 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 14 14 15 17 17 18 15 28 13 6 6 7 8 13 16 11 12 9 19 20 10 21 22 11 23 24 14 15 17 16 18 25 16 18 26 27 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 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 2.5369 6.001 3.403 5.135 5.135 4.269 4.269 5.9945 6.0079 5.1622 4.285 3.403 5.135 3.387 3.403 4.269 2.493 2.4849 6.606 6.2034 6.2326 6.6165 4.78 5.5747 3.3894 1.9596 1.9468 2 1.0346 1.0346 2.5346 2.5346 -0.4654 2.0346 -0.9654 -0.9601 -1.9518 -2.4696 -2.0069 -0.4654 0.5346 -2.5346 0.5346 1.0346 -0.9722 -2.0138 -1.062 -0.3764 -2.5296 -1.8333 -2.9579 -2.9324 -3.1546 -0.656 -2.3217 0.7246 8 8 8 8 8 8 8 8 8 8 8 5 5 7 7 11 12 12 13 14 15 17 7 13 11 12 14 15 17 16 18 16 18 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 440 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07338000000000000000000000000000000000000003C4080000000000000B10000001E00040800000C0CC1980430C083104200890225525300820000212000288800884CC8086622C0919194700866C601C8D90790C0E00E00000200000200000000040000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-3-nitro-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-3-nitro-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-3-nitro-1-azatricyclo[7.3.1.0<SUP>5,13</SUP>]trideca-3,5,7,9(13)-tetraen-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-3-nitro-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-nitro-4-oxidanyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-3-nitro-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H10N2O4/c15-11-8-5-1-3-7-4-2-6-13(9(7)8)12(16)10(11)14(17)18/h1,3,5,15H,2,4,6H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QLMBHOQBBXZBQL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 246.06405680 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H10N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 246.22 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1CC2=C3C(=CC=C2)C(=C(C(=O)N3C1)[N+](=O)[O-])O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1CC2=C3C(=CC=C2)C(=C(C(=O)N3C1)[N+](=O)[O-])O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 86.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 246.06405680 18 0 0 0 0 0 0 0 1 -1