3371117 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 8 7 7 7 7 6 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 2 2 2 3 3 3 4 4 5 6 6 6 7 8 9 9 10 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 21 11 7 13 23 9 11 27 8 10 22 7 8 12 14 11 10 16 17 15 24 19 25 26 18 28 18 29 20 30 21 31 32 22 33 34 21 35 36 2 1 1 1 1 1 1 2 1 3 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 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 36 6.3981 5.5321 4.666 4.666 4.666 6.3981 6.3981 5.5321 3.8 3.8 5.5321 7.2641 5.5321 7.2641 8.1301 2.9061 2.9061 8.1301 4.666 2 2 4.666 4.9951 7.2641 6.1426 5.7441 4.666 7.2641 8.6671 2.9132 2.9132 8.6671 4.0555 4.454 1.4643 1.4643 -3.19 0.31 -3.19 -1.19 3.81 -1.19 -0.19 -1.69 -2.69 -1.69 -2.69 -1.69 1.31 0.31 -1.19 -3.2247 -1.1553 -0.19 1.81 -2.7108 -1.6692 2.81 -0 -2.31 1.2023 1.8926 -3.81 0.93 -1.5 -3.8446 -0.5354 0.12 1.9177 1.2274 -3.0229 -1.3571 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 6 6 7 8 9 9 10 12 14 15 16 17 20 9 11 8 10 7 12 14 11 10 16 17 15 18 18 20 21 21 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 492 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 00000371C07BA000000000000000000000000000000000000000306080000000000000814000001E00100000000C08C1980430C082C00000B8072572540082000021020008888128749808E0B2C09591942008609400C8C8071C88808E00000000000200200000000000040040000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-(3-oxo-4H-quinoxalin-2-yl)anilino]propanenitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-(3-oxo-4H-quinoxalin-2-yl)anilino]propanenitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-(3-oxo-4<I>H</I>-quinoxalin-2-yl)anilino]propanenitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-(3-oxo-4H-quinoxalin-2-yl)anilino]propanenitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[[2-(3-oxidanylidene-4H-quinoxalin-2-yl)phenyl]amino]propanenitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-(3-keto-4H-quinoxalin-2-yl)anilino]propionitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H14N4O/c18-10-5-11-19-13-7-2-1-6-12(13)16-17(22)21-15-9-4-3-8-14(15)20-16/h1-4,6-9,19H,5,11H2,(H,21,22) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SBYUTHITJKXSKU-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 2021.05.07 290.11676108 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H14N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.32 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)C2=NC3=CC=CC=C3NC2=O)NCCC#N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)C2=NC3=CC=CC=C3NC2=O)NCCC#N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 77.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.11676108 22 0 0 0 0 0 0 0 1 -1