53860027 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 -1 5 1 1 1 2 3 4 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 11 11 12 13 14 14 14 15 10 29 5 5 12 27 28 13 7 8 16 17 9 18 19 10 11 14 20 21 12 13 22 15 15 23 24 25 26 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 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 20 21 22 23 24 25 26 27 28 29 4.269 5.135 3.403 2.5369 4.269 6.001 6.8671 5.135 7.7331 4.269 5.135 3.403 4.269 8.5991 3.403 6.3996 5.6025 6.4685 7.2656 8.1316 7.3346 5.672 8.2891 9.136 8.9091 2.866 2 2.5369 4.8059 2.095 -2.405 -2.405 1.095 -1.905 1.095 0.595 0.595 1.095 1.095 -0.405 0.595 -0.905 0.595 -0.405 1.57 1.57 0.1201 0.1201 1.57 1.57 -0.715 0.0581 0.285 1.1319 -0.715 0.785 1.715 2.405 8 8 8 8 8 8 8 8 10 11 12 13 10 11 12 13 15 15 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 217 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0733000000000000000000000000000000000000000300000000000000000010000001E00140800000C0C81980032C680504200810224424300820000202200208800056C8A0A262292D1D380700064D01108D807B0C0A00E00400040040810000080008008102000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-6-butyl-4-nitro-phenol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-6-butyl-4-nitrophenol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-6-butyl-4-nitrophenol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-6-butyl-4-nitrophenol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-azanyl-6-butyl-4-nitro-phenol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-6-butyl-4-nitro-phenol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H14N2O3/c1-2-3-4-7-5-8(12(14)15)6-9(11)10(7)13/h5-6,13H,2-4,11H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GVUVRPBCEJZGBY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 210.10044231 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H14N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 210.23 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC1=C(C(=CC(=C1)[N+](=O)[O-])N)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC1=C(C(=CC(=C1)[N+](=O)[O-])N)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 92.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 210.10044231 15 0 0 0 0 0 0 0 1 -1