6554 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 2 3 4 6 5 7 8 9 10 11 12 13 14 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 4 6 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 2 2.866 3.732 2.866 4.5981 2.866 4.1306 3.3335 2.246 2.866 3.486 4.2881 5.135 4.9081 0.75 0.25 0.75 -0.75 0.25 0.87 1.225 1.225 -0.75 -1.37 -0.75 -0.2869 -0.06 0.7869 3 2 1 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 19.6 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C060000000100000000000000000000000000000000000000000000000000000000000180040000001C8008000000200000000000000000000000000000000000000000000200000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-bromobutane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-bromobutane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-bromobutane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-bromobutane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-bromanylbutane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-bromobutane InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H9Br/c1-3-4(2)5/h4H,3H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UPSXAPQYNGXVBF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 135.98876 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H9Br Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 137.02 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 135.98876 5 1 0 1 0 0 0 0 1 -1