4121229 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 3 4 11 10 12 6 7 8 9 10 13 14 11 15 16 17 18 19 20 21 22 12 12 1 1 2 2 2 1 1 1 1 1 1 1 1 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 22 6.2619 3.866 5.6783 5.6783 3 3.866 3 2 2.5 4.732 3.866 4.732 3.4675 4.2646 2.788 2.3894 2 1.38 2 1.9631 2.19 3.0369 -0.317 1.683 -1.1217 0.4877 -0.817 -1.317 0.183 -0.817 -1.683 -0.817 0.683 0.183 -1.7919 -1.7919 0.7656 0.0754 -0.197 -0.817 -1.437 -1.373 -2.22 -1.993 8 8 8 8 8 1 1 3 4 10 3 4 10 12 12 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 215 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0733000000000000000000000000000000160000000300000000000000058018000001E00040000000E0C819600028010100000A90184704200000004261000201801B0504A00601A0090008001802080800849431889401F00000000000000001000008000000040000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 6,6-dimethyl-5,7-dihydro-2,1,3-benzoxadiazol-4-one IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 6,6-dimethyl-5,7-dihydro-2,1,3-benzoxadiazol-4-one IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 6,6-dimethyl-5,7-dihydro-2,1,3-benzoxadiazol-4-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 6,6-dimethyl-5,7-dihydro-2,1,3-benzoxadiazol-4-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 6,6-dimethyl-5,7-dihydrobenzofurazan-4-one InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C8H10N2O2/c1-8(2)3-5-7(6(11)4-8)10-12-9-5/h3-4H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 KAWQIJCBDSEEFD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 166.074228 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C8H10N2O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 166.1772 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC1(CC2=NON=C2C(=O)C1)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC1(CC2=NON=C2C(=O)C1)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 56 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 166.074228 12 0 0 0 0 0 0 0 1 2