7570 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 18 19 16 18 17 19 6 7 20 21 8 10 9 11 12 22 13 23 14 24 15 25 16 26 17 27 16 28 17 29 2 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 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 2 7.1962 3.732 7.1962 3.732 3.732 4.5981 2.866 5.4641 4.5981 4.5981 2.866 6.3301 4.5981 5.4641 3.732 6.3301 2.866 7.1962 3.52 3.1215 2.3291 5.4641 5.135 4.0611 2.3291 6.8671 5.135 5.4641 -4.5 4.5 -3.5 2.5 0.5 -0.5 1 -1 0.5 -1 2 -2 1 -2 2.5 -2.5 2 -4 3.5 1.0826 0.3923 -0.69 -0.12 -0.69 2.31 -2.31 0.69 -2.31 3.12 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 9 10 11 12 13 14 15 8 10 9 11 12 13 14 15 16 17 16 17 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 332 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0733000000000000000000000000000000000000000306000000000000000014000001E00000000000C0881180030C082000000A8022442540082000020020008880000648808202280919180200060800008C8071080C00E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 1-isocyanato-4-(4-isocyanatobenzyl)benzene InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C15H10N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h1-8H,9H2 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 UPMLOUAZCHDJJD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 5.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 250.074228 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C15H10N2O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 250.2521 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=CC=C1CC2=CC=C(C=C2)N=C=O)N=C=O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=CC=C1CC2=CC=C(C=C2)N=C=O)N=C=O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 58.9 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 250.074228 19 0 0 0 0 0 0 0 1 1