5411262 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 31 32 33 34 35 36 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 9 10 10 11 12 13 13 13 14 14 14 15 15 16 16 17 18 19 19 20 9 11 17 7 11 24 18 35 36 6 13 14 21 8 10 8 9 22 12 12 23 15 25 26 27 28 29 30 31 16 17 18 32 19 20 20 33 34 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 11 1 3 15 16 17 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 31 32 33 34 35 36 6.4103 7.9939 6.4103 9.9939 2.866 3.732 5.4641 4.5981 5.4641 3.732 6.9939 4.5981 2 2.866 7.9939 8.4939 8.4939 9.4939 9.4939 9.9939 2.866 4.5981 3.1951 6.6029 4.5981 1.69 1.4631 2.31 3.486 2.866 2.246 8.1839 9.8039 10.6139 10.6139 9.6839 -0.6702 1.8665 0.9392 -1.5976 1.1345 0.6345 0.6345 1.1345 -0.3655 -0.3655 0.1345 -0.8655 0.6345 2.1345 0.1345 -0.7315 1.0005 -0.7315 1.0005 0.1345 0.5145 1.7545 -0.6755 1.5286 -1.4855 1.1714 0.3245 0.0976 2.1345 2.7545 2.1345 -1.2685 1.5374 0.1345 -1.5976 -2.1345 8 8 8 8 8 8 6 6 7 7 9 10 8 10 8 9 12 12 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 517 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000000000000000000000000000000160000000304000000000000058010000001E00100000000D0C81980032C682C004008802A4524000820800212200088801076CC90E2622C4B19B8D302864D01158E9C790C0D00EA0000040000010004000008000002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6E)-4-amino-6-(5-isopropyl-3H-1,3-benzoxazol-2-ylidene)cyclohexa-2,4-dien-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6E)-4-amino-6-(5-propan-2-yl-3H-1,3-benzoxazol-2-ylidene)-1-cyclohexa-2,4-dienone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6<I>E</I>)-4-amino-6-(5-propan-2-yl-3<I>H</I>-1,3-benzoxazol-2-ylidene)cyclohexa-2,4-dien-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6E)-4-amino-6-(5-propan-2-yl-3H-1,3-benzoxazol-2-ylidene)cyclohexa-2,4-dien-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6E)-4-azanyl-6-(5-propan-2-yl-3H-1,3-benzoxazol-2-ylidene)cyclohexa-2,4-dien-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6E)-4-amino-6-(5-isopropyl-3H-1,3-benzoxazol-2-ylidene)cyclohexa-2,4-dien-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H16N2O2/c1-9(2)10-3-6-15-13(7-10)18-16(20-15)12-8-11(17)4-5-14(12)19/h3-9,18H,17H2,1-2H3/b16-12+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MTJGEAVXNCDSLK-FOWTUZBSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 268.121177757 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H16N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 268.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=CC2=C(C=C1)OC(=C3C=C(C=CC3=O)N)N2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=CC2=C(C=C1)O/C(=C/3\C=C(C=CC3=O)N)/N2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 64.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 268.121177757 20 0 0 0 1 1 0 0 1 -1