4617778 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 11 11 12 12 13 13 14 15 15 16 5 5 17 10 16 17 24 17 25 26 9 11 12 10 18 13 14 19 15 20 14 21 22 16 23 2 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 1 1 1 1 12 8 20 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 2.866 7.1962 5.4641 2 6.3301 3.732 2.866 5.4641 5.4641 6.3301 6.3301 4.5981 7.1962 7.1962 4.5981 3.732 2.866 4.9272 6.3301 4.0611 7.7331 7.7331 5.135 4.269 2.3291 3.403 -0.595 3.905 3.905 -2.095 3.405 -2.095 -3.595 0.905 1.905 2.405 0.405 0.405 1.905 0.905 -0.595 -1.095 -2.595 2.215 -0.215 0.715 2.215 0.595 -0.905 -2.405 -3.905 -3.905 8 8 8 8 8 1 8 8 8 9 10 11 12 13 9 11 10 13 14 15 14 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 348 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0733800000000000000000000000000000000000000300000000000000000010000001E00140000000C0881980031C082D040008902255253008200002002002888000064CA88202280919180200060952208C9871080000E00000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-carbamoyl-3-(3-nitrophenyl)prop-2-enamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-carbamoyl-3-(3-nitrophenyl)-2-propenamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-carbamoyl-3-(3-nitrophenyl)prop-2-enamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-carbamoyl-3-(3-nitrophenyl)prop-2-enamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-aminocarbonyl-3-(3-nitrophenyl)prop-2-enamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-carbamoyl-3-(3-nitrophenyl)acrylamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H9N3O4/c11-10(15)12-9(14)5-4-7-2-1-3-8(6-7)13(16)17/h1-6H,(H3,11,12,14,15) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CVAPZRXTONIIRI-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 235.05930578 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H9N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 235.20 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC(=C1)[N+](=O)[O-])C=CC(=O)NC(=O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC(=C1)[N+](=O)[O-])C=CC(=O)NC(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 118 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 235.05930578 17 0 0 0 1 0 1 0 1 -1