5281081 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 8 8 7 7 7 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 4 -1 7 1 1 2 2 3 3 4 5 6 6 6 7 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 20 11 20 36 21 37 7 7 9 10 11 19 22 12 23 24 13 25 26 15 27 28 29 30 31 32 16 17 18 16 22 33 19 34 20 35 21 21 2 1 1 1 1 1 2 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 15 11 22 16 33 14 2 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 6.3301 4.5981 2 2.866 6.3301 2.866 7.1962 6.3301 7.1962 5.4641 7.1962 8.0622 4.5981 5.4641 4.5981 3.732 5.4641 3.732 5.4641 4.5981 6.3301 6.1181 5.7196 6.7976 7.5947 7.5062 7.7331 6.8862 8.3722 8.5991 7.7522 4.0611 3.1951 6.001 6.8671 5.135 2.405 -2.595 -3.595 -2.095 -3.595 2.405 -2.595 -0.095 3.405 1.905 1.905 3.905 2.405 -0.595 0.905 0.405 -1.095 -1.095 -2.095 -2.095 -2.595 0.405 3.9876 3.2973 1.43 1.43 3.3681 4.215 4.4419 1.8681 2.715 2.9419 0.715 -0.785 -0.785 -2.285 -3.905 8 8 8 8 8 8 14 14 17 18 19 20 17 18 19 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 500 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0733800000000000000000000000000000000000000300000000000000000010000001E00040800000C0CC1980432C683104200990625525300A200002022002088010FECCA0BA62292919384700166C65989D98790D0110E2000014200005000400002840000A000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-cyano-3-(3,4-dihydroxy-5-nitro-phenyl)-N,N-diethyl-prop-2-enamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-2-propenamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-<I>N</I>,<I>N</I>-diethylprop-2-enamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-cyano-N,N-diethyl-3-[3-nitro-4,5-bis(oxidanyl)phenyl]prop-2-enamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-cyano-3-(3,4-dihydroxy-5-nitro-phenyl)-N,N-diethyl-acrylamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JRURYQJSLYLRLN-BJMVGYQFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 305.10117059 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H15N3O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 305.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)C(=O)/C(=C/C1=CC(=C(C(=C1)O)O)[N+](=O)[O-])/C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 130 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 305.10117059 22 0 0 0 1 1 0 0 1 -1