68212947 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 5 10 12 5 6 7 13 8 14 15 16 17 18 19 9 12 11 20 11 21 1 1 2 3 1 1 1 1 2 1 1 1 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 6.3301 4.5981 2 2.866 3.732 2.866 2 3.732 4.5981 5.4641 5.4641 2.866 2.866 2.246 2.866 3.486 2.31 1.4631 1.69 4.5981 6.001 1.25 -0.75 1.75 -0.75 -0.25 -1.75 -0.25 0.75 1.25 -0.25 0.75 1.25 -0.13 -1.75 -2.37 -1.75 0.2869 0.06 -0.7869 1.87 -0.56 8 8 8 8 8 8 2 2 5 8 9 10 5 10 8 9 11 11 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 194 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07300000400000000000000000000000000000000002C0000000000000000018000001C02000000000D0AC11E243E8092081000B00734674400A2802031052000D82038469808A0E2C19391C42008608000C8C80F1080400E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-chloro-2-isopropyl-pyridine-3-carbonitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-chloro-2-propan-2-yl-3-pyridinecarbonitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-chloro-2-propan-2-ylpyridine-3-carbonitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-chloro-2-propan-2-ylpyridine-3-carbonitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-chloranyl-2-propan-2-yl-pyridine-3-carbonitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-chloro-2-isopropyl-nicotinonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H9ClN2/c1-6(2)9-7(4-11)3-8(10)5-12-9/h3,5-6H,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MSZYKVZODNWYPN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 180.0454260 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H9ClN2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 180.63 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C1=C(C=C(C=N1)Cl)C#N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C1=C(C=C(C=N1)Cl)C#N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 36.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 180.0454260 12 0 0 0 0 0 0 0 1 -1