70542151 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 7 7 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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 12 12 13 13 14 8 13 11 4 6 8 15 5 16 17 7 18 19 11 20 21 9 22 23 10 24 25 26 12 27 14 28 14 29 30 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 3 4 6 8 15 3 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 7.1962 3.732 5.4641 4.5981 3.732 5.4641 2.866 6.3301 2 6.3301 4.5981 7.1962 8.0622 8.0622 5.4641 4.9966 4.1996 3.3335 4.1306 5.6762 6.0747 3.2646 2.4675 1.69 1.4631 2.31 5.7932 7.1962 8.5991 8.5991 -0 -2 -0 0.5 -0 -1 0.5 0.5 -0 1.5 -1.5 2 0.5 1.5 0.62 0.9749 0.9749 -0.4749 -0.4749 -1.5826 -0.8923 0.9749 0.9749 0.5369 -0.31 -0.5369 1.81 2.62 0.19 1.81 8 8 3 8 8 8 8 1 1 3 8 10 12 13 8 13 4 10 12 14 14 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 192 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07300000000000000000000000000000000000000002C0000000000000000018000001C00000000000D08C116043E8092081000B0053467440082802031022008D82038649808A0E2C09191842008608000C8C80F1080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-pyridyl)heptanenitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-pyridinyl)heptanenitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-pyridin-2-ylheptanenitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-pyridin-2-ylheptanenitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-pyridin-2-ylheptanenitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-pyridyl)enanthonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H16N2/c1-2-3-6-11(8-9-13)12-7-4-5-10-14-12/h4-5,7,10-11H,2-3,6,8H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XFHHOCMIFRCWQQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 188.131348519 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H16N2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 188.27 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(CC#N)C1=CC=CC=N1 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(CC#N)C1=CC=CC=N1 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 2021.05.07 188.131348519 14 1 0 1 0 0 0 0 1 -1