70008670 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 8 8 7 7 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 2 3 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 16 16 17 17 18 18 19 13 14 38 7 10 13 20 6 8 9 21 7 22 23 24 25 12 26 27 28 29 30 11 16 14 17 31 32 33 15 15 20 18 34 19 35 19 36 37 2 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 5 6 8 9 21 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 31 32 33 34 35 36 37 38 6.3981 4.666 4.666 7.2641 5.5321 5.5321 4.666 6.3981 4.666 3.8 3.8 6.3981 5.5321 4.666 5.5321 2.9061 2.9061 2 2 6.3981 5.5321 6.1426 5.7441 4.0555 4.454 7.0087 6.6101 4.356 4.1291 4.976 5.7781 6.3981 7.0181 2.9132 2.9132 1.4643 1.4643 5.203 0.345 3.345 0.345 2.845 -2.155 -1.155 -0.655 -2.655 -2.655 0.845 1.845 -3.655 0.845 2.345 1.845 0.3103 2.3797 0.8242 1.8658 2.345 -2.775 -1.2627 -0.5724 -0.5473 -1.2376 -2.7627 -2.0724 -2.1181 -2.965 -3.1919 -3.655 -4.275 -3.655 -0.3096 2.9996 0.5121 2.1779 3.655 8 8 3 8 8 8 8 8 8 8 8 8 3 3 5 10 10 11 11 13 14 16 17 18 10 13 9 11 16 14 17 15 15 18 19 19 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 460 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3000000000000000000000000000000000000000304000000000000000810000001E00000800000D0CC1980432C083000200980625525000A20000212200088801086CC808A622C0919184700866C601C8D90790C0200E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-1-(3-methylpentyl)-2-oxo-quinoline-3-carbonitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-1-(3-methylpentyl)-2-oxo-3-quinolinecarbonitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-1-(3-methylpentyl)-2-oxoquinoline-3-carbonitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-1-(3-methylpentyl)-2-oxoquinoline-3-carbonitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(3-methylpentyl)-4-oxidanyl-2-oxidanylidene-quinoline-3-carbonitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-2-keto-1-(3-methylpentyl)quinoline-3-carbonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H18N2O2/c1-3-11(2)8-9-18-14-7-5-4-6-12(14)15(19)13(10-17)16(18)20/h4-7,11,19H,3,8-9H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CYUKNOFNWWZCIJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 270.136827821 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H18N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 270.33 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)CCN1C2=CC=CC=C2C(=C(C1=O)C#N)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)CCN1C2=CC=CC=C2C(=C(C1=O)C#N)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 64.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 270.136827821 20 1 0 1 0 0 0 0 1 -1