7416 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 -1 3 1 1 2 3 4 4 5 5 6 6 7 7 8 8 9 3 3 4 5 6 7 10 8 11 9 12 9 13 14 1 2 1 2 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 3.732 2 2.866 2.866 2 3.732 2 3.732 2.866 1.4631 4.269 1.4631 4.269 2.866 1.75 1.75 1.25 0.25 -0.25 -0.25 -1.25 -1.25 -1.75 0.06 0.06 -1.56 -1.56 -2.37 8 8 8 8 8 8 4 4 5 6 7 8 5 6 7 8 9 9 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 102 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 0000037180623000000000000000000000000000000000000000300000000000000000010000001C0004000000080881100030C08010400081002442430082000020020028880000648A08202280919180200060800008C8071000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 nitrobenzene IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 nitrobenzene IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 nitrobenzene IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 nitrobenzene IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 nitrobenzene InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 LQNUZADURLCDLV-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 123.032028 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C6H5NO2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 123.1094 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C=C1)[N+](=O)[O-] SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C=C1)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 45.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 123.032028 9 0 0 0 0 0 0 0 1 1