9796068 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 53 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 3 -1 5 1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 10 10 11 12 11 13 5 5 8 13 17 18 9 10 13 9 11 14 12 15 12 16 1 2 1 2 1 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 2 6.3301 4.5981 2.866 3.732 5.4641 4.5981 3.732 4.5981 3.732 2.866 2.866 5.4641 5.135 3.732 2.3291 6.001 4.9272 0.905 -0.595 2.405 2.405 1.905 -2.095 -0.595 0.905 0.405 -1.095 0.405 -0.595 -1.095 0.715 -1.715 -0.905 -2.405 -2.405 8 8 8 8 8 8 7 7 8 8 10 11 9 10 9 11 12 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 228 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180633000000200000000000000000000000000000000300000000000000000010000001E00340000000C0883980030C0805040008902255253008200002402002888010064CA08203280959180210060800008C9871C88008E00000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-iodo-3-nitro-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-iodo-3-nitrobenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-iodo-3-nitrobenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-iodo-3-nitrobenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-iodanyl-3-nitro-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-iodo-3-nitro-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H5IN2O3/c8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H,(H2,9,11) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MDOJTZQKHMAPBK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 291.93449 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H5IN2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 292.03 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1C(=O)N)[N+](=O)[O-])I SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1C(=O)N)[N+](=O)[O-])I Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 88.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 291.93449 13 0 0 0 0 0 0 0 1 -1