56642936 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 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 5 6 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 17 17 17 18 18 19 19 20 21 21 22 22 23 23 24 25 26 28 28 28 23 28 16 8 10 29 12 16 6 13 39 26 27 9 11 12 13 14 15 16 27 30 31 18 32 19 33 21 22 26 20 34 20 35 36 24 37 25 38 24 25 40 41 42 43 44 45 1 1 2 1 1 1 2 1 1 1 1 2 3 1 2 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 6 -1 5 26 17 42 1 1 9 8 12 13 31 5 2 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 2.866 8.0622 6.3301 6.3301 3.732 3.732 8.9282 6.3301 5.4641 7.1962 7.1962 5.4641 4.5981 7.1962 8.0622 7.1962 2.866 8.0622 8.9282 8.9282 3.732 2 2.866 3.732 2 2.866 8.0622 2 5.7932 4.9272 4.5981 6.6592 8.0622 8.0622 9.4651 9.4651 4.269 1.4631 3.1951 4.269 1.4631 2.3291 1.69 1.4631 2.31 -4.25 -0.25 2.75 -0.25 1.25 0.25 2.25 1.75 1.25 3.25 1.25 0.25 1.75 4.25 2.75 0.25 -1.25 4.75 3.25 4.25 -1.75 -1.75 -3.25 -2.75 -2.75 -0.25 1.75 -4.75 3.06 -0.06 2.37 4.56 2.13 5.37 2.94 4.56 -1.44 -1.44 1.56 -3.06 -3.06 0.06 -4.2131 -5.06 -5.2869 8 8 8 8 8 8 8 8 8 8 8 8 10 10 14 15 17 17 18 19 21 22 23 23 14 15 18 19 21 22 20 20 24 25 24 25 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 729 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB000000000000000000000000000000000000000306080000000000000014000001E00180000000C0CC1980632C682E20400B80635775400B20800212200088881266CD80CA6A2C4B19B84302864D811C8E94790C0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-4-anilino-5-[[(2E)-2-[(4-methoxyphenyl)methylene]hydrazino]methylene]-2-oxo-pyridine-3-carbonitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-4-anilino-5-[[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]methylidene]-2-oxo-3-pyridinecarbonitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (5<I>Z</I>)-4-anilino-5-[[(2<I>E</I>)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]methylidene]-2-oxopyridine-3-carbonitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-4-anilino-5-[[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]methylidene]-2-oxopyridine-3-carbonitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-5-[[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]methylidene]-2-oxidanylidene-4-phenylazanyl-pyridine-3-carbonitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-4-anilino-2-keto-5-[[(N'E)-N'-p-anisylidenehydrazino]methylene]nicotinonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H17N5O2/c1-28-18-9-7-15(8-10-18)12-24-25-14-16-13-23-21(27)19(11-22)20(16)26-17-5-3-2-4-6-17/h2-10,12-14,25-26H,1H3/b16-14+,24-12+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KDJLFMCDWCIAMH-OYMRNENVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 371.13822480 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H17N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 371.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC=C(C=C1)C=NNC=C2C=NC(=O)C(=C2NC3=CC=CC=C3)C#N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC=C(C=C1)/C=N/N/C=C/2\C=NC(=O)C(=C2NC3=CC=CC=C3)C#N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 98.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 371.13822480 28 0 0 0 2 2 0 0 1 -1