71382022 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 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 -1 5 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 5 5 17 11 16 17 24 17 25 26 9 10 14 12 18 13 19 12 13 20 21 15 22 16 23 2 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 14 8 22 15 16 23 3 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 5.135 6.001 4.269 4.269 5.135 3.403 2.5369 5.135 6.001 4.269 5.135 6.001 4.269 5.135 4.269 4.269 3.403 6.538 3.732 6.538 3.732 5.672 3.732 2.866 2.5369 2 -2.19 4.31 4.31 -3.69 3.81 -2.19 -3.69 0.81 1.31 1.31 2.81 2.31 2.31 -0.19 -0.69 -1.69 -3.19 1 1 2.62 2.62 -0.5 -0.38 -1.88 -4.31 -3.38 8 8 8 8 8 8 1 8 8 9 10 11 11 14 9 10 12 13 12 13 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 340 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0733800000000000000000000000000000000000000300000000000000000010000001E00140000000C0881980031C082D040008902255253008200002002002888000064CA88202280919180200060952208C9871080000E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-carbamoyl-3-(4-nitrophenyl)prop-2-enamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-carbamoyl-3-(4-nitrophenyl)-2-propenamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-carbamoyl-3-(4-nitrophenyl)prop-2-enamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-carbamoyl-3-(4-nitrophenyl)prop-2-enamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-aminocarbonyl-3-(4-nitrophenyl)prop-2-enamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-carbamoyl-3-(4-nitrophenyl)acrylamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H9N3O4/c11-10(15)12-9(14)6-3-7-1-4-8(5-2-7)13(16)17/h1-6H,(H3,11,12,14,15) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ULQDSTRLXFPPEA-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 235.05930578 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H9N3O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 235.20 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C=CC(=O)NC(=O)N)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C=CC(=O)NC(=O)N)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 118 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 235.05930578 17 0 0 0 1 0 1 0 1 -1