63484234 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 53 53 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 5 -1 8 1 1 2 3 4 5 6 7 7 7 8 9 9 9 10 10 12 12 13 14 15 15 16 17 18 18 19 19 20 20 13 21 17 11 8 8 10 11 23 14 11 12 13 17 18 14 22 16 15 16 24 25 19 20 26 21 27 21 28 1 1 1 2 1 2 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 2 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 2 4.5981 6.3301 2.866 5.4641 6.3301 4.5981 5.4641 3.732 4.5981 3.732 4.5981 2.866 4.5981 3.732 2.866 5.4641 3.732 5.4641 3.732 4.5981 5.135 5.135 3.732 2.3291 3.1951 6.001 3.1951 -1.25 4.25 1.25 0.25 -4.25 -2.75 0.25 -3.25 -1.25 1.25 -0.25 -1.75 -1.75 -2.75 -3.25 -2.75 1.75 1.75 2.75 2.75 3.25 -1.44 -0.06 -3.87 -3.06 1.44 3.06 3.06 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 12 13 14 15 17 18 19 20 12 13 17 18 14 16 15 16 19 20 21 21 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 407 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 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 0000037180733000040300000000000000000000000000000000306000000000000000014000001E02340000000C0A83982030C082D040008902255253008200002507002888010066CA082032C19791C42108609400C8C9871C88008E00000040000000100000008000000020000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2-chloro-4-iodo-phenyl)-2-iodo-5-nitro-benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2-chloro-4-iodophenyl)-2-iodo-5-nitrobenzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-(2-chloro-4-iodophenyl)-2-iodo-5-nitrobenzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2-chloro-4-iodophenyl)-2-iodo-5-nitrobenzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2-chloranyl-4-iodanyl-phenyl)-2-iodanyl-5-nitro-benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2-chloro-4-iodo-phenyl)-2-iodo-5-nitro-benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H7ClI2N2O3/c14-10-5-7(15)1-4-12(10)17-13(19)9-6-8(18(20)21)2-3-11(9)16/h1-6H,(H,17,19) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YJVFYPWHDSJOHH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 527.82346 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H7ClI2N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 528.47 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1[N+](=O)[O-])C(=O)NC2=C(C=C(C=C2)I)Cl)I SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1[N+](=O)[O-])C(=O)NC2=C(C=C(C=C2)I)Cl)I Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 74.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 527.82346 21 0 0 0 0 0 0 0 1 -1