56951834 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 8 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 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 12 12 13 13 14 14 14 15 15 15 16 16 17 18 19 19 19 20 20 21 21 10 11 18 6 15 18 7 14 22 7 10 11 9 10 12 11 13 16 23 17 24 20 25 26 27 28 29 17 30 31 19 32 33 34 21 35 36 37 2 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 4.5981 4.5981 3.732 2.866 2.866 3.732 3.732 5.4641 5.4641 4.5981 4.5981 6.358 6.358 2.866 2 7.2641 7.2641 2.866 2 2 2 2.3291 6.3509 6.3509 3.4766 3.0781 2.31 1.4631 1.69 7.7998 7.7998 1.69 1.4631 2.31 1.4631 2.5369 1.4631 -2.5 1.5 -3 -1.5 0.5 -1 -0 -1 -0 -1.5 0.5 -1.5347 0.5347 1.5 -1 -1.0208 0.0208 -2.5 -3 2 3 0.19 -2.1546 1.1546 1.3923 2.0826 -0.4631 -0.69 -1.5369 -1.3329 0.3329 -2.4631 -3.31 -3.5369 1.69 3.31 3.31 8 8 8 8 8 8 8 8 9 12 13 16 9 12 13 16 17 17 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 522 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 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 00000371E07B3000000000000000000000000000000000000000304000000000000000810000001E00100000000C0CC19804320083C000008802A55250008200002400000888818800C80820328095318421002096008889C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-(allylamino)-1,4-dioxo-2-naphthyl]-N-methyl-acetamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[1,4-dioxo-3-(prop-2-enylamino)-2-naphthalenyl]-N-methylacetamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[1,4-dioxo-3-(prop-2-enylamino)naphthalen-2-yl]-<I>N</I>-methylacetamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[1,4-dioxo-3-(prop-2-enylamino)naphthalen-2-yl]-N-methylacetamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[1,4-bis(oxidanylidene)-3-(prop-2-enylamino)naphthalen-2-yl]-N-methyl-ethanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-(allylamino)-1,4-diketo-2-naphthyl]-N-methyl-acetamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H16N2O3/c1-4-9-17-13-14(18(3)10(2)19)16(21)12-8-6-5-7-11(12)15(13)20/h4-8,17H,1,9H2,2-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CTPYJUCXPDKDGA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.11609238 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H16N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.31 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)N(C)C1=C(C(=O)C2=CC=CC=C2C1=O)NCC=C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)N(C)C1=C(C(=O)C2=CC=CC=C2C1=O)NCC=C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 66.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.11609238 21 0 0 0 0 0 0 0 1 -1