69396 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -1 3 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 3 3 6 5 7 8 9 6 10 11 12 13 14 15 16 17 18 19 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2.866 2.866 5.4641 4.5981 3.732 6.3301 5.4641 5.4641 4.1996 4.9966 4.1306 3.3335 6.0201 6.8671 6.6401 6.0841 5.4641 4.8441 0.25 -1.25 -0.25 0.25 -0.25 0.25 -0.25 1.25 -0.37 -0.7249 -0.7249 0.7249 0.7249 -0.7869 -0.56 0.2869 1.25 1.87 1.25 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 75 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0623000000000000000000000000000000000000000000000000000000000000000001C00040000000D00C100040200001040000100000003000000000000002000000000000000000080000000000000000000000000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 3-methyl-1-nitro-butane IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 3-methyl-1-nitrobutane IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 3-methyl-1-nitrobutane IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 3-methyl-1-nitro-butane IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 3-methyl-1-nitro-butane InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C5H11NO2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 FEJLPMVSVDSKHJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 117.078979 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C5H11NO2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 117.14634 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)CC[N+](=O)[O-] SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)CC[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 2011.09.13 117.078979 8 0 0 0 0 0 0 0 1 2