69713965 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 8 8 7 7 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 2 2 3 3 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 14 15 15 16 16 17 17 18 12 13 35 7 8 12 19 6 7 20 21 9 10 22 23 24 11 15 25 26 27 28 29 30 13 16 14 14 19 17 31 18 32 18 33 34 2 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 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 26 27 28 29 30 31 32 33 34 35 6.3981 4.666 4.666 7.2641 5.5321 5.5321 4.666 3.8 6.3981 4.666 3.8 5.5321 4.666 5.5321 2.9061 2.9061 2 2 6.3981 6.1426 5.7441 5.5321 4.0555 4.454 6.0881 6.935 6.7081 4.356 4.1291 4.976 2.9132 2.9132 1.4643 1.4643 5.203 -0.155 2.845 -0.155 2.345 -1.655 -2.655 -1.155 0.345 -3.155 -3.155 1.345 0.345 1.845 1.345 -0.1897 1.8797 0.3242 1.3658 1.845 -1.7627 -1.0724 -3.275 -1.0473 -1.7376 -3.6919 -3.465 -2.6181 -2.6181 -3.465 -3.6919 -0.8096 2.4996 0.0121 1.6779 3.155 8 8 8 8 8 8 8 8 8 8 8 3 3 8 8 11 11 12 13 15 16 17 8 12 11 15 13 16 14 14 17 18 18 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 444 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0733000000000000000000000000000000000000000304000000000000000810000001E00000800000D0CC1980432C083000200980625525000A20000212200088801086CC808A622C0919184700866C601C8D90790C0200E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-1-isopentyl-2-oxo-quinoline-3-carbonitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-1-(3-methylbutyl)-2-oxo-3-quinolinecarbonitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-1-(3-methylbutyl)-2-oxoquinoline-3-carbonitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-1-(3-methylbutyl)-2-oxoquinoline-3-carbonitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(3-methylbutyl)-4-oxidanyl-2-oxidanylidene-quinoline-3-carbonitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-1-isoamyl-2-keto-quinoline-3-carbonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H16N2O2/c1-10(2)7-8-17-13-6-4-3-5-11(13)14(18)12(9-16)15(17)19/h3-6,10,18H,7-8H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CBKVZQPESHXGQE-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 2021.05.07 256.121177757 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H16N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 256.30 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CCN1C2=CC=CC=C2C(=C(C1=O)C#N)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(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 2021.05.07 256.121177757 19 0 0 0 0 0 0 0 1 -1