70552820 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 6 7 7 8 9 9 9 10 10 13 13 13 14 14 14 15 15 16 16 17 17 18 19 20 20 21 21 11 12 19 6 7 23 8 19 32 13 14 22 8 11 12 10 11 15 12 16 24 25 26 27 28 29 17 30 18 31 18 33 34 20 21 35 36 37 2 2 2 1 1 1 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 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 2.866 3.732 3.732 5.4641 5.4641 4.5981 4.5981 2 3.732 6.358 6.358 7.2641 7.2641 2.866 2 2 3.403 2.3291 2.31 1.4631 1.69 4.042 4.269 3.422 6.3509 6.3509 2.3291 7.7998 7.7998 1.4631 1.4631 2.5369 2.5 -1.5 -2 1.5 -0.5 2.5 1 -0 1 -0 1.5 -0.5 3 3 1.5347 -0.5347 1.0208 -0.0208 -1.5 -2 -3 2.19 1.19 3.5369 3.31 2.4631 2.4631 3.31 3.5369 2.1546 -1.1546 -0.19 1.3329 -0.3329 -1.69 -3.31 -3.31 8 8 8 8 8 8 9 9 10 15 16 17 10 15 16 17 18 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 520 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 00000371E07B3000000000000000000000000000000000000000304000000000000000810000001E00100000000C2CC19804320082C000008802A55250008200002400000888818800C80820328095318421002094008889C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-(isopropylamino)-1,4-dioxo-2-naphthyl]prop-2-enamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[1,4-dioxo-3-(propan-2-ylamino)-2-naphthalenyl]-2-propenamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[1,4-dioxo-3-(propan-2-ylamino)naphthalen-2-yl]prop-2-enamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[1,4-dioxo-3-(propan-2-ylamino)naphthalen-2-yl]prop-2-enamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[1,4-bis(oxidanylidene)-3-(propan-2-ylamino)naphthalen-2-yl]prop-2-enamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-(isopropylamino)-1,4-diketo-2-naphthyl]acrylamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H16N2O3/c1-4-12(19)18-14-13(17-9(2)3)15(20)10-7-5-6-8-11(10)16(14)21/h4-9,17H,1H2,2-3H3,(H,18,19) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CPNXFGMMRGODOV-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.6 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(C)NC1=C(C(=O)C2=CC=CC=C2C1=O)NC(=O)C=C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)NC1=C(C(=O)C2=CC=CC=C2C1=O)NC(=O)C=C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 75.3 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