6895051 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 37 38 39 40 41 42 43 44 45 8 8 8 7 7 7 7 6 6 6 6 6 6 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 2 -1 7 1 1 2 3 4 4 4 5 5 6 7 8 9 9 10 10 10 11 12 12 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 22 23 23 23 24 25 26 26 27 27 28 28 29 13 7 7 6 8 13 8 11 24 25 9 12 14 11 13 15 16 17 18 19 30 20 31 22 32 21 33 34 35 36 21 37 22 38 39 40 24 25 26 41 27 28 42 29 43 29 44 45 2 1 2 1 1 1 2 1 2 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 6 -1 4 24 23 41 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 37 38 39 40 41 42 43 44 45 4.666 6.3981 5.5321 5.5321 4.666 6.3981 6.3981 5.5321 6.3981 3.8 3.8 7.2641 4.666 6.3981 2.9061 2.9061 8.1301 7.2641 7.2641 2 8.1301 2 7.2641 6.3981 7.2641 8.1301 8.1301 8.9962 8.9962 5.8612 2.9132 2.9132 8.6671 6.6441 7.2641 7.8841 7.2641 1.4643 8.6671 1.4643 5.8612 8.1301 8.1301 9.5331 9.5331 -0.75 -3.75 -2.25 0.75 2.25 0.25 -2.75 1.75 2.25 0.75 1.75 1.75 0.25 3.25 0.2153 2.2847 2.25 0.75 3.75 0.7292 3.25 1.7708 -1.25 -0.75 -2.25 -0.75 -2.75 -1.25 -2.25 3.56 -0.4046 2.9046 1.94 0.75 0.13 0.75 4.37 0.4171 3.56 2.0829 -1.06 -0.13 -3.37 -0.94 -2.56 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 9 9 10 10 10 11 12 14 15 16 17 19 20 23 23 25 26 27 28 8 13 8 11 12 14 11 13 15 16 17 19 20 22 21 21 22 25 26 27 28 29 29 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 686 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000000000000000000000000000000000000003060C1000000000000815000001E000C0000000C08C1980433C082104000A902377377009200012402003B88012064DA0820BA80DD91842188608C0088C9C71888808E80000000001200000000000000240000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(E)-(2-nitrophenyl)methyleneamino]-2-(o-tolyl)quinazolin-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methylphenyl)-3-[(E)-(2-nitrophenyl)methylideneamino]-4-quinazolinone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methylphenyl)-3-[(<I>E</I>)-(2-nitrophenyl)methylideneamino]quinazolin-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methylphenyl)-3-[(E)-(2-nitrophenyl)methylideneamino]quinazolin-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methylphenyl)-3-[(E)-(2-nitrophenyl)methylideneamino]quinazolin-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(E)-(2-nitrobenzylidene)amino]-2-(o-tolyl)quinazolin-4-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H16N4O3/c1-15-8-2-4-10-17(15)21-24-19-12-6-5-11-18(19)22(27)25(21)23-14-16-9-3-7-13-20(16)26(28)29/h2-14H,1H3/b23-14+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RMFXCSXURBKJBM-OEAKJJBVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 384.12224039 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H16N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 384.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=CC=C1C2=NC3=CC=CC=C3C(=O)N2N=CC4=CC=CC=C4[N+](=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=CC=C1C2=NC3=CC=CC=C3C(=O)N2/N=C/C4=CC=CC=C4[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 90.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 384.12224039 29 0 0 0 1 1 0 0 1 -1