45123375 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 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 11 11 12 12 13 8 13 14 15 6 7 16 17 8 18 19 9 20 21 10 22 23 24 11 25 12 14 13 15 1 1 2 3 3 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 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 2.866 4.5981 4.5981 2 7.1962 6.3301 8.0622 5.4641 8.9282 5.4641 4.5981 3.732 3.732 4.5981 2.866 7.5947 6.7976 5.9316 6.7287 7.6636 8.4607 9.2382 9.4651 8.6182 6.001 -2 -2 2 0.5 -1.5 -2 -2 -1.5 -1.5 -0.5 0 -0.5 -1.5 1 -0 -1.025 -1.025 -2.475 -2.475 -2.475 -2.475 -2.0369 -1.19 -0.9631 -0.19 8 8 8 8 8 8 2 2 8 10 11 12 8 13 10 11 12 13 0 Compound Canonicalized 5 2010.04.19 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 297 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 00000371C07300000400000000000000000000000000000000002C0000000000000000018000001C02000000000C0A811E20328092081000B00724624400A2802021062000982030669808A062C19391842008608000C8C80F1080C00E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6-butyl-2-chloro-pyridine-3,4-dicarbonitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-butyl-2-chloropyridine-3,4-dicarbonitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6-butyl-2-chloropyridine-3,4-dicarbonitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6-butyl-2-chloropyridine-3,4-dicarbonitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6-butyl-2-chloranyl-pyridine-3,4-dicarbonitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-butyl-2-chloro-cinchomerononitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H10ClN3/c1-2-3-4-9-5-8(6-13)10(7-14)11(12)15-9/h5H,2-4H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YUJQIAMWEFNNQU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 219.0563250 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H10ClN3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 219.67 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC1=CC(=C(C(=N1)Cl)C#N)C#N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC1=CC(=C(C(=N1)Cl)C#N)C#N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 60.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 219.0563250 15 0 0 0 0 0 0 0 1 -1