6375 1 2 3 4 5 6 7 8 8 7 6 1 1 1 1 -1 3 1 1 2 3 4 4 4 3 3 4 5 6 7 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 2 3.732 2.866 2.866 2.246 2.866 3.486 0.75 0.75 0.25 -0.75 -0.75 -1.37 -0.75 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.04.04 27.5 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.04.04 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.04.04 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.04.04 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.04.04 00000371000230000000000000000000000000000000000000000000000000000000000000000014000400000000000000040200001040000100000003000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.04.04 nitromethane IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.04.04 nitromethane IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.04.04 nitromethane IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.04.04 nitromethane IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.04.04 nitromethane InChI Standard 1 1.0.3 InChI nist.gov 2011.04.04 InChI=1S/CH3NO2/c1-2(3)4/h1H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.04.04 LYGJENNIWJXYER-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.04.04 0.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 61.016378 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 CH3NO2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 61.04002 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.04.04 C[N+](=O)[O-] SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.04.04 C[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.04.04 45.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 61.016378 4 0 0 0 0 0 0 0 1 2