6946 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -1 3 1 1 2 3 4 4 4 5 5 6 7 7 8 8 9 9 10 3 3 5 6 15 16 6 7 8 9 11 10 12 10 13 14 1 2 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 5.135 3.403 4.269 2.5369 4.269 3.403 5.135 3.403 5.135 4.269 5.672 2.866 5.672 4.269 2 2.5369 1.75 1.75 1.25 0.25 0.25 -0.25 -0.25 -1.25 -1.25 -1.75 0.06 -1.56 -1.56 -2.37 -0.06 0.87 8 8 8 8 8 8 5 5 6 7 8 9 6 7 8 9 10 10 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 132 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 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 0000037180633000000000000000000000000000000000000000300000000000000000010000001C0014000000080881100030C08050400081002442430082000020020028880000748A08602280919180200060908008C8071000000000000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-nitroaniline IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-nitroaniline IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-nitroaniline IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-nitroaniline IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (2-nitrophenyl)amine InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 DPJCXCZTLWNFOH-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 2011.09.13 138.042927 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C6H6N2O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 138.12404 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C(=C1)N)[N+](=O)[O-] SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C(=C1)N)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 71.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 138.042927 10 0 0 0 0 0 0 0 1 1