644213 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 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 3 -1 6 1 1 2 3 4 5 5 5 6 7 7 7 8 8 10 10 11 12 13 13 14 15 15 16 16 17 17 18 18 19 12 9 6 6 9 10 21 11 8 9 12 11 20 15 16 13 14 14 22 23 17 24 18 25 19 26 19 27 28 1 2 1 2 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 1 2 1 2 1 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 2 2.866 5.4641 6.3301 4.5981 5.4641 3.732 4.5981 3.732 4.5981 4.5981 2.866 3.732 2.866 3.732 5.4641 3.732 5.4641 4.5981 5.135 5.135 3.732 2.3291 3.1951 6.001 3.1951 6.001 4.5981 -0.75 0.75 -3.75 -2.25 0.75 -2.75 -0.75 -1.25 0.25 1.75 -2.25 -1.25 -2.75 -2.25 2.25 2.25 3.25 3.25 3.75 -0.94 0.44 -3.37 -2.56 1.94 1.94 3.56 3.56 4.37 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 10 10 11 12 13 15 16 17 18 8 12 11 15 16 13 14 14 17 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 339 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371C0733000040000000000000000000000000000000000306000000000000000014000001E02140000000C0A81982030C082D040008902255253008200002507002888010066CA082032C19791842108609400C8CD871C88008E00004040000100000000808000020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-5-nitro-N-phenyl-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-5-nitro-N-phenylbenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-5-nitro-<I>N</I>-phenylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-5-nitro-N-phenylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloranyl-5-nitro-N-phenyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-5-nitro-N-phenyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H9ClN2O3/c14-12-7-6-10(16(18)19)8-11(12)13(17)15-9-4-2-1-3-5-9/h1-8H,(H,15,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DNTSIBUQMRRYIU-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 276.0301698 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H9ClN2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 276.67 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 74.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 276.0301698 19 0 0 0 0 0 0 0 1 -1