169132 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 30 31 32 33 34 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 13 14 14 14 15 16 10 15 11 16 7 8 11 12 7 9 13 14 17 18 10 19 20 10 21 22 23 24 25 26 27 28 29 30 31 32 33 34 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 7 8 11 12 3 1 10 3 8 9 23 3 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 30 31 32 33 34 5.5981 6.366 5.5981 5.366 3.866 3 3 4.732 3.866 4.732 4.366 3.366 2.5 2 5.5981 5.866 2.788 2.3894 5.3426 4.9441 3.4675 4.2646 4.732 4.4737 3.7834 3.903 3.056 2.8291 1.9631 2.19 3.0369 2 1.38 2 -3.299 3.299 -1.299 1.567 0.701 -0.799 0.201 0.201 -1.299 -0.799 1.567 1.567 -1.6651 -0.799 -2.299 2.433 0.7836 0.0933 0.0933 0.7836 -1.774 -1.774 -1.419 2.1776 1.779 1.877 2.1039 1.257 -1.3551 -2.202 -1.9751 -0.179 -0.799 -1.419 3 3 5 10 12 3 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 352 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0733000000000000000000000000000000000000000300000000000000000000000001E00000000000E28C100040200020000002800000014000000000000000000000000000000020080000000000000000000011080400F00000000000000000000048000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-cyclohexane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-cyclohexane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-cyclohexane InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NIMLQBUJDJZYEJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 222.136827821 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H18N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 222.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(CC(CC(C1)(C)CN=C=O)N=C=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(CC(CC(C1)(C)CN=C=O)N=C=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 58.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 222.136827821 16 2 0 2 0 0 0 0 1 -1